2-sulfanyl-6-(thiophen-2-yl)-5-(trifluoroacetyl)pyridine-3-carbonitrile

• ChemBase ID: 230128
• Molecular Formular: C12H5F3N2OS2
• Molecular Mass: 314.3061096
• Monoisotopic Mass: 313.97953945
• SMILES: c1(c(nc(c(c1)C#N)S)c1sccc1)C(=O)C(F)(F)F
• Canonical SMILES: N#Cc1cc(c(nc1S)c1cccs1)C(=O)C(F)(F)F
• InChI: InChI=1S/C12H5F3N2OS2/c13-12(14,15)10(18)7-4-6(5-16)11(19)17-9(7)8-2-1-3-20-8/h1-4H,(H,17,19)
• InChIKey: JYFJDJFXTNPIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-6-(thiophen-2-yl)-5-(trifluoroacetyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-sulfanyl-6-(thiophen-2-yl)-5-(trifluoroacetyl)pyridine-3-carbonitrile
• Synonyms: 2-Mercapto-6-thiophen-2-yl-5-(2,2,2-trifluoro-acetyl)-nicotinonitrile

Database IDs

• MDL Number: MFCD06660647
• PubChem SID: 164286038
• PubChem CID: 2308473

CALCULATED PROPERTIES

• Acid pKa: 6.634785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7699971
• LogD (pH = 7.4): 3.051241
• Log P: 3.799534
• Molar Refractivity: 71.0131 cm^3
• Polarizability: 27.00356 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%