ethyl 2-sulfanylpyridine-3-carboxylate

• ChemBase ID: 256344
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(c(nccc1)S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1S
• InChI: InChI=1S/C8H9NO2S/c1-2-11-8(10)6-4-3-5-9-7(6)12/h3-5H,2H2,1H3,(H,9,12)
• InChIKey: ZEVKOKUZDFFKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfanylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-sulfanylpyridine-3-carboxylate
• Synonyms: ethyl 2-sulfanylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD09733224
• PubChem SID: 164312254
• PubChem CID: 16656049

CALCULATED PROPERTIES

• Acid pKa: 7.252124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7960544
• LogD (pH = 7.4): 1.444584
• Log P: 1.8035231
• Molar Refractivity: 48.9983 cm^3
• Polarizability: 18.767696 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%