3-(trifluoromethyl)pyridine-2-thiol

• ChemBase ID: 22328
• Molecular Formular: C6H4F3NS
• Molecular Mass: 179.1628696
• Monoisotopic Mass: 179.00165479
• SMILES: c1cnc(c(c1)C(F)(F)F)S
• Canonical SMILES: Sc1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
• InChIKey: ACGSRAAAQJSWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridine-2-thiol
• IUPAC Traditional name: 3-(trifluoromethyl)pyridine-2-thiol
• Synonyms: 3-(Trifluoromethyl)-2-pyridinethiol; 2-Mercapto-3-(trifluoromethyl)pyridine; 3-(Trifluoromethyl)pyridine-2-thiol

Database IDs

• CAS Number: 104040-74-6
• MDL Number: MFCD00178749
• PubChem SID: 160985635
• PubChem CID: 2759526

CALCULATED PROPERTIES

• Acid pKa: 6.4391503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2749135
• LogD (pH = 7.4): 1.4429705
• Log P: 2.3210866
• Molar Refractivity: 38.1981 cm^3
• Polarizability: 13.737727 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 98%