2-chloro-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethan-1-one

• ChemBase ID: 83221
• Molecular Formular: C11H8Cl2OS
• Molecular Mass: 259.15162
• Monoisotopic Mass: 257.96729124
• SMILES: s1c(c(c2c1ccc(c2)Cl)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C11H8Cl2OS/c1-6-8-4-7(13)2-3-10(8)15-11(6)9(14)5-12/h2-4H,5H2,1H3
• InChIKey: MSOJRYIWMSFMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethanone
• Synonyms: 2-chloro-1-(5-chloro-3-methylbenzo[b]thiophen-2-yl)ethan-1-one

Database IDs

• CAS Number: 156801-47-7
• MDL Number: MFCD00052305
• PubChem SID: 162070340
• PubChem CID: 2779888

CALCULATED PROPERTIES

• Acid pKa: 14.353257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1941676
• LogD (pH = 7.4): 4.1941676
• Log P: 4.1941676
• Molar Refractivity: 64.1842 cm^3
• Polarizability: 25.70476 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true