2-(4-chlorophenyl)sulfanylacetonitrile

C8H6ClNS — CID 2778374

IUPAC2-(4-chlorophenyl)sulfanylacetonitrile
SMILESN#CCSc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKeyWZXBUVDTYAPXOQ-UHFFFAOYSA-N
MW183.66 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanylacetonitrile

2-(4-chlorophenyl)sulfanylacetonitrile (PubChem CID 2778374) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylacetonitrile
PubChem CID2778374
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name2-(4-chlorophenyl)sulfanylacetonitrile
SMILESN#CCSc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKeyWZXBUVDTYAPXOQ-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)sulfanylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Chloro-4-(methylthio)benzene
CID 31243
Thiocyanic acid, 4-chlorophenyl ester
CID 76699
Acrylonitrile, 3-((p-chlorophenyl)sulfonyl)-
CID 6438229
2-(4-Chlorobenzenesulfonyl)acetonitrile
CID 735829
Benzene, 1-chloro-4-((chloromethyl)thio)-
CID 23610
Benzene, 1-chloro-4-(phenylthio)-
CID 139435
3-[(4-Chlorophenyl)sulfonyl]propanenitrile
CID 329237
2-(4-Chlorophenylthio)triethylamine
CID 26171
3-(4-Chlorophenylthio)propionitrile
CID 1808805
Benzene, 1-chloro-2-(propylthio)-
CID 118702
1-Chloro-4-[(2-chloroethyl)thio]benzene
CID 84393
1-Chloro-4-(isopropylsulfanyl)benzene
CID 5324157

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanylacetonitrile (CID 2778374) is 2-(4-chlorophenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylacetonitrile is N#CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylacetonitrile?
The InChIKey is WZXBUVDTYAPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2.
What are the key properties of 2-(4-chlorophenyl)sulfanylacetonitrile?
2-(4-chlorophenyl)sulfanylacetonitrile has a molecular weight of 183.66 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylacetonitrile is sourced from PubChem (CID 2778374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).