2-(methylsulfanyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 95909
• Molecular Formular: C7H6F3NS
• Molecular Mass: 193.1894496
• Monoisotopic Mass: 193.01730486
• SMILES: n1c(ccc(c1)C(F)(F)F)SC
• Canonical SMILES: CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NS/c1-12-6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3
• InChIKey: ONCQHFLFXMBDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(methylthio)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD01570520
• PubChem SID: 162082558
• PubChem CID: 2780624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8557513
• LogD (pH = 7.4): 2.8560922
• Log P: 2.8560965
• Molar Refractivity: 42.9472 cm^3
• Polarizability: 15.523951 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true