5-[(2,2,2-trifluoroethyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 265921
• Molecular Formular: C4H4F3N3S2
• Molecular Mass: 215.2198696
• Monoisotopic Mass: 214.9798738
• SMILES: s1c(nnc1S)NCC(F)(F)F
• Canonical SMILES: FC(CNc1nnc(s1)S)(F)F
• InChI: InChI=1S/C4H4F3N3S2/c5-4(6,7)1-8-2-9-10-3(11)12-2/h1H2,(H,8,9)(H,10,11)
• InChIKey: CCXVNUIBDLAADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,2,2-trifluoroethyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2,2,2-trifluoroethyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2,2,2-trifluoroethyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD11201170
• PubChem SID: 164321831
• PubChem CID: 29063181

CALCULATED PROPERTIES

• Acid pKa: 6.201771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.562379
• LogD (pH = 7.4): 0.6148151
• Log P: 1.6378734
• Molar Refractivity: 43.9895 cm^3
• Polarizability: 14.925614 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%