2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 249782
• Molecular Formular: C13H7F3N2O2S2
• Molecular Mass: 344.3320896
• Monoisotopic Mass: 343.99010413
• SMILES: c1(c(C(F)(F)F)cc(nc1SCC(=O)O)c1sccc1)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C13H7F3N2O2S2/c14-13(15,16)8-4-9(10-2-1-3-21-10)18-12(7(8)5-17)22-6-11(19)20/h1-4H,6H2,(H,19,20)
• InChIKey: GUQAMDUAAGRUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-6-thien-2-yl-4-(trifluoromethyl)pyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD00486853
• PubChem SID: 164305692
• PubChem CID: 670417

CALCULATED PROPERTIES

• Acid pKa: 2.8345249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.078317
• LogD (pH = 7.4): 0.19782527
• Log P: 3.689066
• Molar Refractivity: 76.5551 cm^3
• Polarizability: 29.353716 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.53

Product Information

• Purity: 95%