1-(4-chlorophenyl)-3-(thiophen-3-yl)prop-2-en-1-one

• ChemBase ID: 85503
• Molecular Formular: C13H9ClOS
• Molecular Mass: 248.72796
• Monoisotopic Mass: 248.00626359
• SMILES: s1cc(/C=C/C(=O)c2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cscc1
• InChI: InChI=1S/C13H9ClOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H
• InChIKey: LLNOMBQBEKFPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(thiophen-3-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(thiophen-3-yl)prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-(3-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00176384
• PubChem SID: 162072619
• PubChem CID: 5467679

CALCULATED PROPERTIES

• Acid pKa: 16.361048
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2748117
• LogD (pH = 7.4): 4.2748117
• Log P: 4.2748117
• Molar Refractivity: 68.7876 cm^3
• Polarizability: 25.84492 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true