(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile

C13H15NO2S — CID 8828302

IUPAC(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(/C=C(\C#N)S(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO2S/c1-10(2)12-6-4-11(5-7-12)8-13(9-14)17(3,15)16/h4-8,10H,1-3H3/b13-8+
InChIKeyFQTQONJXIOPLMK-MDWZMJQESA-N
MW249.34 g/mol
LogP2.72
Rot. Bonds3

About (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile

(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile (PubChem CID 8828302) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
PubChem CID8828302
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(/C=C(\C#N)S(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO2S/c1-10(2)12-6-4-11(5-7-12)8-13(9-14)17(3,15)16/h4-8,10H,1-3H3/b13-8+
InChIKeyFQTQONJXIOPLMK-MDWZMJQESA-N
XLogP2.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile 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 (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile (CID 8828302) is (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile is CC(C)c1ccc(/C=C(\C#N)S(C)(=O)=O)cc1.
What is the InChIKey of (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The InChIKey is FQTQONJXIOPLMK-MDWZMJQESA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10(2)12-6-4-11(5-7-12)8-13(9-14)17(3,15)16/h4-8,10H,1-3H3/b13-8+.
What are the key properties of (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile has a molecular weight of 249.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 8828302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).