2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

• ChemBase ID: 82366
• Molecular Formular: C12H10ClNOS2
• Molecular Mass: 283.7969
• Monoisotopic Mass: 282.98923363
• SMILES: N#CC(=C(SC)SC)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: CSC(=C(C(=O)c1ccc(cc1)Cl)C#N)SC
• InChI: InChI=1S/C12H10ClNOS2/c1-16-12(17-2)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6H,1-2H3
• InChIKey: XBOAUUCWVZUUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
• Synonyms: 2-(4-chlorobenzoyl)-3,3-di(methylthio)acrylonitrile

Database IDs

• CAS Number: 62455-56-5
• MDL Number: MFCD00052408
• PubChem SID: 162069485
• PubChem CID: 2778432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.191806
• LogD (pH = 7.4): 4.191806
• Log P: 4.191806
• Molar Refractivity: 85.7791 cm^3
• Polarizability: 29.068779 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true