2-sulfanyl-4-(thiophen-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 59049
• Molecular Formular: C11H5F3N2S2
• Molecular Mass: 286.2960096
• Monoisotopic Mass: 285.98462483
• SMILES: c1c(nc(c(c1c1cccs1)C#N)S)C(F)(F)F
• Canonical SMILES: N#Cc1c(S)nc(cc1c1cccs1)C(F)(F)F
• InChI: InChI=1S/C11H5F3N2S2/c12-11(13,14)9-4-6(8-2-1-3-18-8)7(5-15)10(17)16-9/h1-4H,(H,16,17)
• InChIKey: BBYPCRAVQCXOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-4-(thiophen-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-sulfanyl-4-(thiophen-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Mercapto-4-(2-thienyl)-6-(trifluoromethyl)-nicotinonitrile

Database IDs

• MDL Number: MFCD02063538
• PubChem SID: 162063812
• PubChem CID: 722131

CALCULATED PROPERTIES

• Acid pKa: 6.702567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9620059
• LogD (pH = 7.4): 3.2848842
• Log P: 3.9874065
• Molar Refractivity: 65.5738 cm^3
• Polarizability: 25.02518 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false