2-(3-methylsulfonylphenyl)acetonitrile

C9H9NO2S — CID 21270162

IUPAC2-(3-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1cccc(CC#N)c1
InChIInChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
InChIKeyIPVGUJXVEIJIDI-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.16
Rot. Bonds2

About 2-(3-methylsulfonylphenyl)acetonitrile

2-(3-methylsulfonylphenyl)acetonitrile (PubChem CID 21270162) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)acetonitrile
PubChem CID21270162
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(3-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1cccc(CC#N)c1
InChIInChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
InChIKeyIPVGUJXVEIJIDI-UHFFFAOYSA-N
XLogP1.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylsulfonylphenyl)acetonitrile 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-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-(3-methylsulfonylphenyl)acetonitrile (CID 21270162) is 2-(3-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-(3-methylsulfonylphenyl)acetonitrile is CS(=O)(=O)c1cccc(CC#N)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)acetonitrile?
The InChIKey is IPVGUJXVEIJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3.
What are the key properties of 2-(3-methylsulfonylphenyl)acetonitrile?
2-(3-methylsulfonylphenyl)acetonitrile has a molecular weight of 195.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 21270162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).