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

• ChemBase ID: 86721
• Molecular Formular: C12H6Cl3NOS
• Molecular Mass: 318.60614
• Monoisotopic Mass: 316.92356786
• SMILES: n1cc(cc(c1Cl)C(=O)Sc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)SC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H6Cl3NOS/c13-7-1-3-9(4-2-7)18-12(17)10-5-8(14)6-16-11(10)15/h1-6H
• InChIKey: GPDZGXQUZOPXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00221407
• PubChem SID: 162073837
• PubChem CID: 2800036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9238744
• LogD (pH = 7.4): 4.9238744
• Log P: 4.9238744
• Molar Refractivity: 77.623 cm^3
• Polarizability: 29.753532 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true