1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile

C13H15NO2S — CID 43519420

IUPAC1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
SMILESCc1ccc(C)c(S(=O)(=O)C2(C#N)CCC2)c1
InChIInChI=1S/C13H15NO2S/c1-10-4-5-11(2)12(8-10)17(15,16)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBWGHUWZLKAXKGR-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.52
Rot. Bonds2

About 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile

1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile (PubChem CID 43519420) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
PubChem CID43519420
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
SMILESCc1ccc(C)c(S(=O)(=O)C2(C#N)CCC2)c1
InChIInChI=1S/C13H15NO2S/c1-10-4-5-11(2)12(8-10)17(15,16)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBWGHUWZLKAXKGR-UHFFFAOYSA-N
XLogP2.52
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,5-dimethylphenyl)sulfonylcyclobutane-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-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile (CID 43519420) is 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile is Cc1ccc(C)c(S(=O)(=O)C2(C#N)CCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile?
The InChIKey is BWGHUWZLKAXKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10-4-5-11(2)12(8-10)17(15,16)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile?
1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile is sourced from PubChem (CID 43519420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).