(6-chloropyridin-3-yl)[(2,6-dichlorophenyl)sulfanyl]methanone

• ChemBase ID: 86548
• Molecular Formular: C12H6Cl3NOS
• Molecular Mass: 318.60614
• Monoisotopic Mass: 316.92356786
• SMILES: S(c1c(cccc1Cl)Cl)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)Sc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H6Cl3NOS/c13-8-2-1-3-9(14)11(8)18-12(17)7-4-5-10(15)16-6-7/h1-6H
• InChIKey: GVWCKSHHIJNGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)[(2,6-dichlorophenyl)sulfanyl]methanone
• IUPAC Traditional name: (6-chloropyridin-3-yl)[(2,6-dichlorophenyl)sulfanyl]methanone
• Synonyms: 2,6-dichlorophenyl 6-chloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00108506
• PubChem SID: 162073664
• PubChem CID: 2799328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.923874
• LogD (pH = 7.4): 4.9238744
• Log P: 4.9238744
• Molar Refractivity: 77.623 cm^3
• Polarizability: 29.761133 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true