(2,5-dichloropyridin-3-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone

• ChemBase ID: 96701
• Molecular Formular: C13H6Cl2F3NOS
• Molecular Mass: 352.1590496
• Monoisotopic Mass: 350.94992484
• SMILES: n1cc(cc(c1Cl)C(=O)Sc1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)Sc1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H6Cl2F3NOS/c14-8-5-10(11(15)19-6-8)12(20)21-9-3-1-2-7(4-9)13(16,17)18/h1-6H
• InChIKey: BJGCRNHWZRXUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichloropyridin-3-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• IUPAC Traditional name: (2,5-dichloropyridin-3-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• Synonyms: 3-(trifluoromethyl)phenyl 2,5-dichloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00221409
• PubChem SID: 162083350
• PubChem CID: 2781940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.197678
• LogD (pH = 7.4): 5.197678
• Log P: 5.197678
• Molar Refractivity: 78.7919 cm^3
• Polarizability: 29.091587 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false