5-[5-(trifluoromethyl)pyridin-2-yl]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 100598
• Molecular Formular: C8H4F3N3S2
• Molecular Mass: 263.2626696
• Monoisotopic Mass: 262.9798738
• SMILES: n1c(sc(n1)c1ncc(cc1)C(F)(F)F)S
• Canonical SMILES: Sc1nnc(s1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N3S2/c9-8(10,11)4-1-2-5(12-3-4)6-13-14-7(15)16-6/h1-3H,(H,14,15)
• InChIKey: IBEJHMDPBGRBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(trifluoromethyl)pyridin-2-yl]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[5-(trifluoromethyl)pyridin-2-yl]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[5-(Trifluoromethyl)pyrid-2-yl]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD01313848
• PubChem SID: 162086570
• PubChem CID: 2777790

CALCULATED PROPERTIES

• Acid pKa: 6.270922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5313082
• LogD (pH = 7.4): 1.6137314
• Log P: 2.5965457
• Molar Refractivity: 67.4187 cm^3
• Polarizability: 21.00383 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C

Safety Information

• Storage Warning: Irritant/Stench