2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile

C15H13NS — CID 3760922

IUPAC2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile
SMILESCc1cccc(SC(C#N)c2ccccc2)c1
InChIInChI=1S/C15H13NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-10,15H,1H3
InChIKeyYCPBTBHBONMGRS-UHFFFAOYSA-N
MW239.34 g/mol
LogP4.35
Rot. Bonds3

About 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile

2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile (PubChem CID 3760922) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile
PubChem CID3760922
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile
SMILESCc1cccc(SC(C#N)c2ccccc2)c1
InChIInChI=1S/C15H13NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-10,15H,1H3
InChIKeyYCPBTBHBONMGRS-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile (CID 3760922) is 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile is Cc1cccc(SC(C#N)c2ccccc2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile?
The InChIKey is YCPBTBHBONMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-10,15H,1H3.
What are the key properties of 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile?
2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile has a molecular weight of 239.34 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile is sourced from PubChem (CID 3760922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).