(5,6-dichloropyridin-3-yl)[(2,4-difluorophenyl)sulfanyl]methanone

• ChemBase ID: 96664
• Molecular Formular: C12H5Cl2F2NOS
• Molecular Mass: 320.1420064
• Monoisotopic Mass: 318.94369659
• SMILES: S(c1c(cc(cc1)F)F)C(=O)c1cc(c(nc1)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)SC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H5Cl2F2NOS/c13-8-3-6(5-17-11(8)14)12(18)19-10-2-1-7(15)4-9(10)16/h1-5H
• InChIKey: YPORHXJBSIUMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dichloropyridin-3-yl)[(2,4-difluorophenyl)sulfanyl]methanone
• IUPAC Traditional name: (5,6-dichloropyridin-3-yl)[(2,4-difluorophenyl)sulfanyl]methanone
• Synonyms: S-(2,4-difluorophenyl) 5,6-dichloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD02180806
• PubChem SID: 162083313
• PubChem CID: 2781883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6052337
• LogD (pH = 7.4): 4.6052337
• Log P: 4.6052337
• Molar Refractivity: 73.251 cm^3
• Polarizability: 27.393375 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true