Isothiocyanates

Organosulfur compounds that contain a sulfur atom bonded to a carbon atom that is bonded to a nitrogen atom via two double bonds in the following structure: S=C=N.

1 – 15 of 120 results

Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol, Thermo Scientific Chemicals

CAS: 57-06-7 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

Pricing and Availability
Specifications

PubChem CID	5971
CAS	57-06-7
ChEBI	CHEBI:73224
MDL Number	MFCD00004822
SMILES	C=CCN=C=S
Synonym	allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name	3-isothiocyanatoprop-1-ene
InChI Key	ZOJBYZNEUISWFT-UHFFFAOYSA-N

Phenyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

Pricing and Availability
Specifications

PubChem CID	7673
CAS	103-72-0
Molecular Weight (g/mol)	135.18
ChEBI	CHEBI:85103
MDL Number	MFCD00004798
SMILES	S=C=NC1=CC=CC=C1
Synonym	phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name	isothiocyanatobenzene
InChI Key	QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula	C7H5NS

tert-Butyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 590-42-1 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004816 InChI Key: ZFWFRTVIIMTOLY-UHFFFAOYSA-N Synonym: tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate PubChem CID: 11544 IUPAC Name: 2-isothiocyanato-2-methylpropane SMILES: CC(C)(C)N=C=S

Pricing and Availability
Specifications

PubChem CID	11544
CAS	590-42-1
Molecular Weight (g/mol)	115.19
MDL Number	MFCD00004816
SMILES	CC(C)(C)N=C=S
Synonym	tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate
IUPAC Name	2-isothiocyanato-2-methylpropane
InChI Key	ZFWFRTVIIMTOLY-UHFFFAOYSA-N
Molecular Formula	C5H9NS

Cyclohexyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 1122-82-3 Molecular Formula: C7H11NS Molecular Weight (g/mol): 141.232 MDL Number: MFCD00003841 InChI Key: MZSJGCPBOVTKHR-UHFFFAOYSA-N Synonym: cyclohexyl isothiocyanate,cyclohexane, isothiocyanato,isothiocyanocyclohexane,cyclohexyl-isothiocyanat,isothiocyanic acid, cyclohexyl ester,cyclohexylisothiocyanate,cyclohexyl isothiocyanate, isothiocyanato,cyclohexyl-isothiocyanat german,isothiocyanato-cyclohexane,isothiocyanic acid cyclohexyl ester PubChem CID: 14289 IUPAC Name: isothiocyanatocyclohexane SMILES: C1CCC(CC1)N=C=S

Pricing and Availability
Specifications

PubChem CID	14289
CAS	1122-82-3
Molecular Weight (g/mol)	141.232
MDL Number	MFCD00003841
SMILES	C1CCC(CC1)N=C=S
Synonym	cyclohexyl isothiocyanate,cyclohexane, isothiocyanato,isothiocyanocyclohexane,cyclohexyl-isothiocyanat,isothiocyanic acid, cyclohexyl ester,cyclohexylisothiocyanate,cyclohexyl isothiocyanate, isothiocyanato,cyclohexyl-isothiocyanat german,isothiocyanato-cyclohexane,isothiocyanic acid cyclohexyl ester
IUPAC Name	isothiocyanatocyclohexane
InChI Key	MZSJGCPBOVTKHR-UHFFFAOYSA-N
Molecular Formula	C7H11NS

Phenyl isothiocyanate, 97%, Thermo Scientific Chemicals

Pricing and Availability
Specifications

PubChem CID	7673
CAS	103-72-0
Molecular Weight (g/mol)	135.18
ChEBI	CHEBI:85103
MDL Number	MFCD00004798
SMILES	S=C=NC1=CC=CC=C1
Synonym	phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name	isothiocyanatobenzene
InChI Key	QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula	C7H5NS

Allyl isothiocyanate, 94%, stab., Thermo Scientific Chemicals

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

Pricing and Availability
Specifications

PubChem CID	5971
CAS	57-06-7
Molecular Weight (g/mol)	99.151
ChEBI	CHEBI:73224
MDL Number	MFCD00004822
SMILES	C=CCN=C=S
Synonym	allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name	3-isothiocyanatoprop-1-ene
InChI Key	ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Formula	C4H5NS

4-Nitrophenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 2131-61-5 Molecular Formula: C7H4N2O2S Molecular Weight (g/mol): 180.181 MDL Number: MFCD00007307 InChI Key: NXHSSIGRWJENBH-UHFFFAOYSA-N Synonym: 4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate PubChem CID: 75044 IUPAC Name: 1-isothiocyanato-4-nitrobenzene SMILES: C1=CC(=CC=C1N=C=S)[N+](=O)[O-]

Pricing and Availability
Specifications

PubChem CID	75044
CAS	2131-61-5
Molecular Weight (g/mol)	180.181
MDL Number	MFCD00007307
SMILES	C1=CC(=CC=C1N=C=S)[N+](=O)[O-]
Synonym	4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate
IUPAC Name	1-isothiocyanato-4-nitrobenzene
InChI Key	NXHSSIGRWJENBH-UHFFFAOYSA-N
Molecular Formula	C7H4N2O2S

4-Benzyloxyphenyl isothiocyanate, 98%, Thermo Scientific™

CAS: 139768-71-1 Molecular Formula: C14H11NOS Molecular Weight (g/mol): 241.308 MDL Number: MFCD00041095 InChI Key: OQXRBXAFSXVCCO-UHFFFAOYSA-N Synonym: 4-benzyloxyphenyl isothiocyanate,4-benzyloxyphenylisothiocyanate,1-benzyloxy-4-isothiocyanatobenzene,4-phenylmethoxy benzenisothiocyanate,acmc-20amoj,4-benzyloxyisothiocyanate,4-phenylmethoxyphenylisothiocyanate,4-benzyloxy phenyl isothiocyanate,4-phenylmethoxy phenyl isothiocyanate,1-isothiocyanato-4-phenylmethoxy-benzene PubChem CID: 2735503 IUPAC Name: 1-isothiocyanato-4-phenylmethoxybenzene SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S

Pricing and Availability
Specifications

PubChem CID	2735503
CAS	139768-71-1
Molecular Weight (g/mol)	241.308
MDL Number	MFCD00041095
SMILES	C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S
Synonym	4-benzyloxyphenyl isothiocyanate,4-benzyloxyphenylisothiocyanate,1-benzyloxy-4-isothiocyanatobenzene,4-phenylmethoxy benzenisothiocyanate,acmc-20amoj,4-benzyloxyisothiocyanate,4-phenylmethoxyphenylisothiocyanate,4-benzyloxy phenyl isothiocyanate,4-phenylmethoxy phenyl isothiocyanate,1-isothiocyanato-4-phenylmethoxy-benzene
IUPAC Name	1-isothiocyanato-4-phenylmethoxybenzene
InChI Key	OQXRBXAFSXVCCO-UHFFFAOYSA-N
Molecular Formula	C14H11NOS

2-Chloro-4-nitrophenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 23165-64-2 Molecular Formula: C7H3ClN2O2S Molecular Weight (g/mol): 214.62 MDL Number: MFCD00041244 InChI Key: JSYNALWWKRNZDX-UHFFFAOYSA-N Synonym: 2-chloro-4-nitrophenyl isothiocyanate,2-chloro-4-nitrophenylisothiocyanate,benzene,2-chloro-1-isothiocyanato-4-nitro,2-chloro-4-nitrobenzenisothiocyanate,acmc-1cg9c,2-chloranyl-1-isothiocyanato-4-nitro-benzene PubChem CID: 2757736 IUPAC Name: 2-chloro-1-isothiocyanato-4-nitrobenzene SMILES: [O-][N+](=O)C1=CC(Cl)=C(C=C1)N=C=S

Pricing and Availability
Specifications

PubChem CID	2757736
CAS	23165-64-2
Molecular Weight (g/mol)	214.62
MDL Number	MFCD00041244
SMILES	[O-][N+](=O)C1=CC(Cl)=C(C=C1)N=C=S
Synonym	2-chloro-4-nitrophenyl isothiocyanate,2-chloro-4-nitrophenylisothiocyanate,benzene,2-chloro-1-isothiocyanato-4-nitro,2-chloro-4-nitrobenzenisothiocyanate,acmc-1cg9c,2-chloranyl-1-isothiocyanato-4-nitro-benzene
IUPAC Name	2-chloro-1-isothiocyanato-4-nitrobenzene
InChI Key	JSYNALWWKRNZDX-UHFFFAOYSA-N
Molecular Formula	C7H3ClN2O2S

4-Methoxybenzyl isothiocyanate, 94%, Thermo Scientific Chemicals

CAS: 3694-57-3 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041117 InChI Key: IMFQYAJJXFXVMM-UHFFFAOYSA-N Synonym: 4-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxybenzene,4-methoxybenzylisothiocyanate,benzene, 1-isothiocyanatomethyl-4-methoxy,p-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxy-benzene,chembl81201,4-methoxybenzyl isothiocyanate 5gr,acmc-1cq6l PubChem CID: 123197 IUPAC Name: 1-(isothiocyanatomethyl)-4-methoxybenzene SMILES: COC1=CC=C(C=C1)CN=C=S

Pricing and Availability
Specifications

PubChem CID	123197
CAS	3694-57-3
Molecular Weight (g/mol)	179.237
MDL Number	MFCD00041117
SMILES	COC1=CC=C(C=C1)CN=C=S
Synonym	4-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxybenzene,4-methoxybenzylisothiocyanate,benzene, 1-isothiocyanatomethyl-4-methoxy,p-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxy-benzene,chembl81201,4-methoxybenzyl isothiocyanate 5gr,acmc-1cq6l
IUPAC Name	1-(isothiocyanatomethyl)-4-methoxybenzene
InChI Key	IMFQYAJJXFXVMM-UHFFFAOYSA-N
Molecular Formula	C9H9NOS

Isobutyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 591-82-2 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.194 MDL Number: MFCD00022062 InChI Key: NSDDRJXKROCWRZ-UHFFFAOYSA-N Synonym: isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci PubChem CID: 68960 IUPAC Name: 1-isothiocyanato-2-methylpropane SMILES: CC(C)CN=C=S

Pricing and Availability
Specifications

PubChem CID	68960
CAS	591-82-2
Molecular Weight (g/mol)	115.194
MDL Number	MFCD00022062
SMILES	CC(C)CN=C=S
Synonym	isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci
IUPAC Name	1-isothiocyanato-2-methylpropane
InChI Key	NSDDRJXKROCWRZ-UHFFFAOYSA-N
Molecular Formula	C5H9NS

3,5-Dichlorophenyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 6590-93-8 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00041072 InChI Key: JLEMKZDHFGCHLO-UHFFFAOYSA-N Synonym: 3,5-dichlorophenyl isothiocyanate,3,5-dichlorophenylisothiocyanate,1,3-dichloro-5-isothiocyanato-benzene,benzene,1,3-dichloro-5-isothiocyanato,benzene, 1,3-dichloro-5-isothiocyanato,3,5-dichlorobenzenisothiocyanate,acmc-20and6,3,5-dichloroisothiocyanatobenzene,# PubChem CID: 138776 IUPAC Name: 1,3-dichloro-5-isothiocyanatobenzene SMILES: ClC1=CC(=CC(Cl)=C1)N=C=S

Pricing and Availability
Specifications

PubChem CID	138776
CAS	6590-93-8
Molecular Weight (g/mol)	204.07
MDL Number	MFCD00041072
SMILES	ClC1=CC(=CC(Cl)=C1)N=C=S
Synonym	3,5-dichlorophenyl isothiocyanate,3,5-dichlorophenylisothiocyanate,1,3-dichloro-5-isothiocyanato-benzene,benzene,1,3-dichloro-5-isothiocyanato,benzene, 1,3-dichloro-5-isothiocyanato,3,5-dichlorobenzenisothiocyanate,acmc-20and6,3,5-dichloroisothiocyanatobenzene,#
IUPAC Name	1,3-dichloro-5-isothiocyanatobenzene
InChI Key	JLEMKZDHFGCHLO-UHFFFAOYSA-N
Molecular Formula	C7H3Cl2NS

4-Ethoxyphenyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 3460-49-9 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041096 InChI Key: REEKOMRZYJXXNR-UHFFFAOYSA-N Synonym: 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate PubChem CID: 77006 IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene SMILES: CCOC1=CC=C(C=C1)N=C=S

Pricing and Availability
Specifications

PubChem CID	77006
CAS	3460-49-9
Molecular Weight (g/mol)	179.237
MDL Number	MFCD00041096
SMILES	CCOC1=CC=C(C=C1)N=C=S
Synonym	4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate
IUPAC Name	1-ethoxy-4-isothiocyanatobenzene
InChI Key	REEKOMRZYJXXNR-UHFFFAOYSA-N
Molecular Formula	C9H9NOS

4-n-Butyl-2-methylphenyl isothiocyanate, 95%, Thermo Scientific™

CAS: 175205-37-5 Molecular Formula: C12H15NS Molecular Weight (g/mol): 205.32 MDL Number: MFCD00276966 InChI Key: BJMLHJJEHDPCKW-UHFFFAOYSA-N Synonym: 4-n-butyl-2-methylphenyl isothiocyanate,p-n-butyl-o-tolyl isothiocyanate,4-butyl-2-methylbenzenisothiocyanate,4-n-butyl-2-methylphenylisothiocyanate,benzene, 4-butyl-1-isothiocyanato-2-methyl-9ci PubChem CID: 7020482 IUPAC Name: 4-butyl-1-isothiocyanato-2-methylbenzene SMILES: CCCCC1=CC=C(N=C=S)C(C)=C1

Pricing and Availability
Specifications

PubChem CID	7020482
CAS	175205-37-5
Molecular Weight (g/mol)	205.32
MDL Number	MFCD00276966
SMILES	CCCCC1=CC=C(N=C=S)C(C)=C1
Synonym	4-n-butyl-2-methylphenyl isothiocyanate,p-n-butyl-o-tolyl isothiocyanate,4-butyl-2-methylbenzenisothiocyanate,4-n-butyl-2-methylphenylisothiocyanate,benzene, 4-butyl-1-isothiocyanato-2-methyl-9ci
IUPAC Name	4-butyl-1-isothiocyanato-2-methylbenzene
InChI Key	BJMLHJJEHDPCKW-UHFFFAOYSA-N
Molecular Formula	C12H15NS

Phenylethyl isothiocyanate, 96%, Thermo Scientific Chemicals

CAS: 2257-09-2 Molecular Formula: C₉H₉NS Molecular Weight (g/mol): 163.24 MDL Number: MFCD00004821 InChI Key: IZJDOKYDEWTZSO-UHFFFAOYSA-N ChEBI: CHEBI:351346

Pricing and Availability
Specifications

CAS	2257-09-2
Molecular Weight (g/mol)	163.24
ChEBI	CHEBI:351346
MDL Number	MFCD00004821
InChI Key	IZJDOKYDEWTZSO-UHFFFAOYSA-N
Molecular Formula	C₉H₉NS

Isothiocyanates

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