[(4-bromophenyl)sulfanyl](6-chloropyridin-3-yl)methanone

• ChemBase ID: 86546
• Molecular Formular: C12H7BrClNOS
• Molecular Mass: 328.61208
• Monoisotopic Mass: 326.91202453
• SMILES: S(c1ccc(cc1)Br)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: Brc1ccc(cc1)SC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C12H7BrClNOS/c13-9-2-4-10(5-3-9)17-12(16)8-1-6-11(14)15-7-8/h1-7H
• InChIKey: NXKRMPMFQNDZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)sulfanyl](6-chloropyridin-3-yl)methanone
• IUPAC Traditional name: [(4-bromophenyl)sulfanyl](6-chloropyridin-3-yl)methanone
• Synonyms: 4-bromophenyl 6-chloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00108505
• PubChem SID: 162073662
• PubChem CID: 2799325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.484537
• LogD (pH = 7.4): 4.4845376
• Log P: 4.4845376
• Molar Refractivity: 75.6362 cm^3
• Polarizability: 28.735514 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true