2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-ol

• ChemBase ID: 95358
• Molecular Formular: C8H8F3NOS
• Molecular Mass: 223.2154296
• Monoisotopic Mass: 223.02786954
• SMILES: n1c(ccc(c1)C(F)(F)F)SCCO
• Canonical SMILES: OCCSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NOS/c9-8(10,11)6-1-2-7(12-5-6)14-4-3-13/h1-2,5,13H,3-4H2
• InChIKey: RHKFAPVDPSTHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethanol
• Synonyms: 2-{[5-(trifluoromethyl)-2-pyridyl]thio}ethan-1-ol

Database IDs

• MDL Number: MFCD00099587
• PubChem SID: 162082007
• PubChem CID: 2779637

CALCULATED PROPERTIES

• Acid pKa: 15.43727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9060155
• LogD (pH = 7.4): 1.9063054
• Log P: 1.9063091
• Molar Refractivity: 49.4427 cm^3
• Polarizability: 18.040104 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true