ethyl 5-cyano-6-sulfanylpyridine-2-carboxylate

• ChemBase ID: 253415
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(c(C#N)ccc1C(=O)OCC)S
• Canonical SMILES: CCOC(=O)c1ccc(c(n1)S)C#N
• InChI: InChI=1S/C9H8N2O2S/c1-2-13-9(12)7-4-3-6(5-10)8(14)11-7/h3-4H,2H2,1H3,(H,11,14)
• InChIKey: AIVAUGDZZWSQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-sulfanylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-sulfanylpyridine-2-carboxylate
• Synonyms: ethyl 5-cyano-6-mercaptopyridine-2-carboxylate

Database IDs

• MDL Number: MFCD09040491
• PubChem SID: 164309325
• PubChem CID: 16227804

CALCULATED PROPERTIES

• Acid pKa: 6.859098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8275876
• LogD (pH = 7.4): 1.2478788
• Log P: 1.8454695
• Molar Refractivity: 54.3479 cm^3
• Polarizability: 20.625694 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.201

Product Information

• Purity: 95%