4-[(4-chlorophenyl)methylsulfanyl]benzonitrile

C14H10ClNS — CID 55471034

IUPAC4-[(4-chlorophenyl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClNS/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2
InChIKeyWCVOKGUMZVZBJU-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.50
Rot. Bonds3

About 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile

4-[(4-chlorophenyl)methylsulfanyl]benzonitrile (PubChem CID 55471034) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]benzonitrile
PubChem CID55471034
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClNS/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2
InChIKeyWCVOKGUMZVZBJU-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile 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

Chlorbenside
CID 7639
Fluorbenside
CID 9836
4-[(4-Chlorophenyl)Sulfanyl]Benzonitrile
CID 10879393
2-Fluoro-6-(4-chlorophenylthio)benzonitrile
CID 2737296
3-Chloro-4-(o-tolylthio)benzonitrile
CID 44565102
1-[(4-Chlorophenyl)methylsulfinyl]-4-methylbenzene
CID 44522627
4-(4-Chlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 70804892
4-Cyclohexylthio-benzonitrile
CID 58495647
4-Chlorobenzyl phenyl sulfide
CID 817805
4-[(4-Chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
CID 71450450
2-((2E)-3-((3-Chloro-4-fluorophenyl)sulfanyl)-3-(4-chlorophenyl)-2-propenylidene)malononitrile
CID 5379561
4-(2-Phenylethylsulfanyl)benzonitrile
CID 71455816

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile (CID 55471034) is 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile is N#Cc1ccc(SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile?
The InChIKey is WCVOKGUMZVZBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile?
4-[(4-chlorophenyl)methylsulfanyl]benzonitrile has a molecular weight of 259.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 55471034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).