4-(1-methylsulfonylcyclopropyl)benzonitrile

C11H11NO2S — CID 115110874

IUPAC4-(1-methylsulfonylcyclopropyl)benzonitrile
SMILESCS(=O)(=O)C1(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C11H11NO2S/c1-15(13,14)11(6-7-11)10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyKKUCBIWUMWUPMF-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.59
Rot. Bonds2

About 4-(1-methylsulfonylcyclopropyl)benzonitrile

4-(1-methylsulfonylcyclopropyl)benzonitrile (PubChem CID 115110874) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(1-methylsulfonylcyclopropyl)benzonitrile.

Molecular Properties

Compound Name4-(1-methylsulfonylcyclopropyl)benzonitrile
PubChem CID115110874
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-(1-methylsulfonylcyclopropyl)benzonitrile
SMILESCS(=O)(=O)C1(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C11H11NO2S/c1-15(13,14)11(6-7-11)10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyKKUCBIWUMWUPMF-UHFFFAOYSA-N
XLogP1.59
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1-methylsulfonylcyclopropyl)benzonitrile 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 4-(1-methylsulfonylcyclopropyl)benzonitrile?
The IUPAC name of 4-(1-methylsulfonylcyclopropyl)benzonitrile (CID 115110874) is 4-(1-methylsulfonylcyclopropyl)benzonitrile.
What is the SMILES notation for 4-(1-methylsulfonylcyclopropyl)benzonitrile?
The canonical SMILES for 4-(1-methylsulfonylcyclopropyl)benzonitrile is CS(=O)(=O)C1(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(1-methylsulfonylcyclopropyl)benzonitrile?
The InChIKey is KKUCBIWUMWUPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-15(13,14)11(6-7-11)10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 4-(1-methylsulfonylcyclopropyl)benzonitrile?
4-(1-methylsulfonylcyclopropyl)benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylcyclopropyl)benzonitrile is sourced from PubChem (CID 115110874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).