6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide

• ChemBase ID: 7732
• Molecular Formular: C8H7F3N2OS
• Molecular Mass: 236.2141896
• Monoisotopic Mass: 236.02311851
• SMILES: c1c(ncc(c1)C(=S)N)OCC(F)(F)F
• Canonical SMILES: NC(=S)c1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)
• InChIKey: BZHZAGDMGSMJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide
• Synonyms: 2-(2,2,2-Trifluoroethoxy)pyridine-5-thiocarboxamide 97%; 6-(2,2,2-Trifluoroethoxy)pyridine-3-thio-carboxamide

Database IDs

• CAS Number: 175277-59-5
• MDL Number: MFCD00277205
• PubChem SID: 160971039
• PubChem CID: 2777127

CALCULATED PROPERTIES

• Acid pKa: 11.607758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8878592
• LogD (pH = 7.4): 1.8879884
• Log P: 1.8879658
• Molar Refractivity: 53.1972 cm^3
• Polarizability: 19.385939 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false