ethyl 5-cyano-2-methyl-6-sulfanylpyridine-3-carboxylate

• ChemBase ID: 86582
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(c(cc(c1S)C#N)C(=O)OCC)C
• Canonical SMILES: Cc1nc(S)c(cc1C(=O)OCC)C#N
• InChI: InChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15)12-6(8)2/h4H,3H2,1-2H3,(H,12,15)
• InChIKey: YMUNSRSFLNLDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-2-methyl-6-sulfanylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-2-methyl-6-sulfanylpyridine-3-carboxylate
• Synonyms: ethyl 5-cyano-6-mercapto-2-methylnicotinate

Database IDs

• CAS Number: 113858-90-5
• MDL Number: MFCD00173692
• PubChem SID: 162073698
• PubChem CID: 721260

CALCULATED PROPERTIES

• Acid pKa: 6.950579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.776443
• LogD (pH = 7.4): 1.2530893
• Log P: 1.7909894
• Molar Refractivity: 59.3114 cm^3
• Polarizability: 22.379898 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%