4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile

C14H10ClNS — CID 62646634

IUPAC4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2cccc(Cl)c2)cc1
InChIInChI=1S/C14H10ClNS/c15-13-2-1-3-14(8-13)17-10-12-6-4-11(9-16)5-7-12/h1-8H,10H2
InChIKeySSBJTOZQRWPHFH-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.50
Rot. Bonds3

About 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile

4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile (PubChem CID 62646634) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
PubChem CID62646634
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2cccc(Cl)c2)cc1
InChIInChI=1S/C14H10ClNS/c15-13-2-1-3-14(8-13)17-10-12-6-4-11(9-16)5-7-12/h1-8H,10H2
InChIKeySSBJTOZQRWPHFH-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-[(3-chlorophenyl)sulfanylmethyl]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

4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
CID 43236041
4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 71303032
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
5-[(3-chlorophenyl)sulfanylmethyl]pyridin-2-amine
CID 62646506
3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083765
4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile
CID 71697683
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile (CID 62646634) is 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is SSBJTOZQRWPHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c15-13-2-1-3-14(8-13)17-10-12-6-4-11(9-16)5-7-12/h1-8H,10H2.
What are the key properties of 4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile?
4-[(3-chlorophenyl)sulfanylmethyl]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-[(3-chlorophenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 62646634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).