4-(trifluoromethyl)pyridine-2-thiol

• ChemBase ID: 93709
• Molecular Formular: C6H4F3NS
• Molecular Mass: 179.1628696
• Monoisotopic Mass: 179.00165479
• SMILES: n1ccc(cc1S)C(F)(F)F
• Canonical SMILES: Sc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
• InChIKey: SFLBZVBGZANGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881227
• PubChem SID: 162080392
• PubChem CID: 15896766

CALCULATED PROPERTIES

• Acid pKa: 6.502864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2815645
• LogD (pH = 7.4): 1.4846468
• Log P: 2.3210866
• Molar Refractivity: 38.1981 cm^3
• Polarizability: 13.733887 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Store under Argon