2-(2-methylphenyl)sulfanylbenzonitrile

C14H11NS — CID 55026576

IUPAC2-(2-methylphenyl)sulfanylbenzonitrile
SMILESCc1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C14H11NS/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9H,1H3
InChIKeyXNONXAZBNCMJMH-UHFFFAOYSA-N
MW225.32 g/mol
LogP4.02
Rot. Bonds2

About 2-(2-methylphenyl)sulfanylbenzonitrile

2-(2-methylphenyl)sulfanylbenzonitrile (PubChem CID 55026576) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylbenzonitrile
PubChem CID55026576
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name2-(2-methylphenyl)sulfanylbenzonitrile
SMILESCc1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C14H11NS/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9H,1H3
InChIKeyXNONXAZBNCMJMH-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-methylphenyl)sulfanylbenzonitrile 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-(2-methylphenyl)sulfanylbenzonitrile?
The IUPAC name of 2-(2-methylphenyl)sulfanylbenzonitrile (CID 55026576) is 2-(2-methylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-(2-methylphenyl)sulfanylbenzonitrile is Cc1ccccc1Sc1ccccc1C#N.
What is the InChIKey of 2-(2-methylphenyl)sulfanylbenzonitrile?
The InChIKey is XNONXAZBNCMJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9H,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanylbenzonitrile?
2-(2-methylphenyl)sulfanylbenzonitrile has a molecular weight of 225.32 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 55026576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).