[(2-chlorophenyl)sulfanyl](2-chloropyridin-3-yl)methanone

• ChemBase ID: 82443
• Molecular Formular: C12H7Cl2NOS
• Molecular Mass: 284.16108
• Monoisotopic Mass: 282.96254021
• SMILES: S(c1ccccc1Cl)C(=O)c1c(nccc1)Cl
• Canonical SMILES: Clc1ccccc1SC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H7Cl2NOS/c13-9-5-1-2-6-10(9)17-12(16)8-4-3-7-15-11(8)14/h1-7H
• InChIKey: PNHWUWAXAUXXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)sulfanyl](2-chloropyridin-3-yl)methanone
• IUPAC Traditional name: [(2-chlorophenyl)sulfanyl](2-chloropyridin-3-yl)methanone
• Synonyms: 2-chlorophenyl 2-chloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00103565
• PubChem SID: 162069562
• PubChem CID: 587811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3198285
• LogD (pH = 7.4): 4.31983
• Log P: 4.31983
• Molar Refractivity: 72.8182 cm^3
• Polarizability: 27.835135 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true