5-(trifluoromethyl)-1,2-dihydropyridine-2-thione

• ChemBase ID: 293646
• Molecular Formular: C6H4F3NS
• Molecular Mass: 179.1628696
• Monoisotopic Mass: 179.00165479
• SMILES: S=c1ccc(C(F)(F)F)c[nH]1
• Canonical SMILES: S=c1ccc(c[nH]1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
• InChIKey: YFSCXLSUZZXNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2-dihydropyridine-2-thione
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyridine-2-thione
• Synonyms: 5-(Trifluoromethyl)pyridine-2(1H)-thione

Database IDs

• CAS Number: 76041-72-0
• MDL Number: MFCD00128893
• PubChem SID: 180679177
• PubChem CID: 2775246

CALCULATED PROPERTIES

• Acid pKa: 10.460624
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5145156
• LogD (pH = 7.4): 1.5141854
• Log P: 1.5145198
• Molar Refractivity: 41.2507 cm^3
• Polarizability: 14.458691 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%