2-(trifluoromethyl)quinoline-4-thiol

• ChemBase ID: 93720
• Molecular Formular: C10H6F3NS
• Molecular Mass: 229.2215496
• Monoisotopic Mass: 229.01730486
• SMILES: n1c(cc(c2ccccc12)S)C(F)(F)F
• Canonical SMILES: Sc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NS/c11-10(12,13)9-5-8(15)6-3-1-2-4-7(6)14-9/h1-5H,(H,14,15)
• InChIKey: OANLPKWPLHCORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-4-thiol
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-4-thiol
• Synonyms: 4-Mercapto-2-(trifluoromethyl)quinoline; 2-(Trifluoromethyl)quinoline-4-thiol

Database IDs

• PubChem SID: 162104917
• PubChem CID: 18526364

CALCULATED PROPERTIES

• Acid pKa: 5.253905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.074299
• LogD (pH = 7.4): 2.134244
• Log P: 3.4878066
• Molar Refractivity: 53.5908 cm^3
• Polarizability: 20.969103 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic