1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile

C12H13NO2S — CID 65017313

IUPAC1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile
SMILESCS(=O)(=O)C1(C#N)CC(c2ccccc2)C1
InChIInChI=1S/C12H13NO2S/c1-16(14,15)12(9-13)7-11(8-12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyVEJUGJPZVREDIK-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.87
Rot. Bonds2

About 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile

1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile (PubChem CID 65017313) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile
PubChem CID65017313
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile
SMILESCS(=O)(=O)C1(C#N)CC(c2ccccc2)C1
InChIInChI=1S/C12H13NO2S/c1-16(14,15)12(9-13)7-11(8-12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyVEJUGJPZVREDIK-UHFFFAOYSA-N
XLogP1.87
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile 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 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile (CID 65017313) is 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile is CS(=O)(=O)C1(C#N)CC(c2ccccc2)C1.
What is the InChIKey of 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile?
The InChIKey is VEJUGJPZVREDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16(14,15)12(9-13)7-11(8-12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile?
1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65017313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).