2-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-ol

• ChemBase ID: 95414
• Molecular Formular: C9H10F3NOS
• Molecular Mass: 237.2420096
• Monoisotopic Mass: 237.04351961
• SMILES: n1c(cc(cc1C)C(F)(F)F)SCCO
• Canonical SMILES: OCCSc1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3NOS/c1-6-4-7(9(10,11)12)5-8(13-6)15-3-2-14/h4-5,14H,2-3H2,1H3
• InChIKey: RQZLNKRENUYFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethanol
• Synonyms: 2-{[6-methyl-4-(trifluoromethyl)-2-pyridyl]thio}ethan-1-ol

Database IDs

• MDL Number: MFCD00828975
• PubChem SID: 162082063
• PubChem CID: 2779726

CALCULATED PROPERTIES

• Acid pKa: 15.436092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0270607
• LogD (pH = 7.4): 2.037544
• Log P: 2.0376792
• Molar Refractivity: 54.0342 cm^3
• Polarizability: 19.767849 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true