3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 85532
• Molecular Formular: C13H8Cl2OS
• Molecular Mass: 283.17302
• Monoisotopic Mass: 281.96729124
• SMILES: s1c(ccc1Cl)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C13H8Cl2OS/c14-10-4-1-9(2-5-10)3-6-11(16)12-7-8-13(15)17-12/h1-8H
• InChIKey: NIHJQGCDODCOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)prop-2-en-1-one

Database IDs

• CAS Number: 96583-49-2
• MDL Number: MFCD00052062
• PubChem SID: 162072648
• PubChem CID: 5467680

CALCULATED PROPERTIES

• Acid pKa: 15.608115
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.177292
• LogD (pH = 7.4): 5.177292
• Log P: 5.177292
• Molar Refractivity: 72.5364 cm^3
• Polarizability: 27.811394 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false