[2-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-6-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone

• ChemBase ID: 127167
• Molecular Formular: C15H16F5NO2S2
• Molecular Mass: 401.415056
• Monoisotopic Mass: 401.05426186
• SMILES: FC(F)(F)c1nc(c(c(c1C(=O)SC)CC(C)C)C(=O)SC)C(F)F
• Canonical SMILES: CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F
• InChI: InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
• InChIKey: YUBJPYNSGLJZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-6-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone
• IUPAC Traditional name: [2-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-6-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone
• Synonyms: Dithiopyr

Database IDs

• CAS Number: 97886-45-8
• PubChem SID: 162221489
• PubChem CID: 91757
• Chemspider ID: 82855
• KEGG ID: C18826
• Wikipedia Title: Dithiopyr

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.771107
• LogD (pH = 7.4): 5.771107
• Log P: 5.771107
• Molar Refractivity: 89.6669 cm^3
• Polarizability: 33.075974 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false