[(4-bromophenyl)sulfanyl](5,6-dichloropyridin-3-yl)methanone

• ChemBase ID: 86573
• Molecular Formular: C12H6BrCl2NOS
• Molecular Mass: 363.05714
• Monoisotopic Mass: 360.87305218
• SMILES: n1cc(cc(c1Cl)Cl)C(=O)Sc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)SC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H6BrCl2NOS/c13-8-1-3-9(4-2-8)18-12(17)7-5-10(14)11(15)16-6-7/h1-6H
• InChIKey: FWKAZSMBIFLNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)sulfanyl](5,6-dichloropyridin-3-yl)methanone
• IUPAC Traditional name: [(4-bromophenyl)sulfanyl](5,6-dichloropyridin-3-yl)methanone
• Synonyms: 4-bromophenyl 5,6-dichloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00126315
• PubChem SID: 162073689
• PubChem CID: 2799430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0885825
• LogD (pH = 7.4): 5.0885825
• Log P: 5.0885825
• Molar Refractivity: 80.441 cm^3
• Polarizability: 30.738827 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false