2-(4-methylsulfonylphenyl)acetonitrile

C9H9NO2S — CID 2760950

IUPAC2-(4-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKeySFWFEBXQACRQMF-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.16
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)acetonitrile

2-(4-methylsulfonylphenyl)acetonitrile (PubChem CID 2760950) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)acetonitrile
PubChem CID2760950
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(4-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKeySFWFEBXQACRQMF-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-(4-methylsulfonylphenyl)acetonitrile (CID 2760950) is 2-(4-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-(4-methylsulfonylphenyl)acetonitrile is CS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)acetonitrile?
The InChIKey is SFWFEBXQACRQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)acetonitrile?
2-(4-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-(4-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 2760950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).