2-(2-methylphenyl)sulfonylacetonitrile

C9H9NO2S — CID 21255004

IUPAC2-(2-methylphenyl)sulfonylacetonitrile
SMILESCc1ccccc1S(=O)(=O)CC#N
InChIInChI=1S/C9H9NO2S/c1-8-4-2-3-5-9(8)13(11,12)7-6-10/h2-5H,7H2,1H3
InChIKeyZMAUEMGCCPSKEV-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.29
Rot. Bonds2

About 2-(2-methylphenyl)sulfonylacetonitrile

2-(2-methylphenyl)sulfonylacetonitrile (PubChem CID 21255004) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfonylacetonitrile
PubChem CID21255004
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(2-methylphenyl)sulfonylacetonitrile
SMILESCc1ccccc1S(=O)(=O)CC#N
InChIInChI=1S/C9H9NO2S/c1-8-4-2-3-5-9(8)13(11,12)7-6-10/h2-5H,7H2,1H3
InChIKeyZMAUEMGCCPSKEV-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylphenyl)sulfonylacetonitrile 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

2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65493456
2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
CID 64692244
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
2-(4-bromo-2-methylphenyl)sulfonylacetonitrile
CID 146647386
2-(5-bromo-2-methylphenyl)sulfonylacetonitrile
CID 116853748
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylacetonitrile
CID 175383513
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
CID 88736632
CID 88736632
ethane;[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl] cyanate
CID 145032687
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile
CID 64691837

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(2-methylphenyl)sulfonylacetonitrile (CID 21255004) is 2-(2-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(2-methylphenyl)sulfonylacetonitrile is Cc1ccccc1S(=O)(=O)CC#N.
What is the InChIKey of 2-(2-methylphenyl)sulfonylacetonitrile?
The InChIKey is ZMAUEMGCCPSKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-8-4-2-3-5-9(8)13(11,12)7-6-10/h2-5H,7H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfonylacetonitrile?
2-(2-methylphenyl)sulfonylacetonitrile has a molecular weight of 195.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 21255004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).