ethyl 6-sulfanylidene-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 269465
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(c[nH]c(=S)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(=S)[nH]c1
• InChI: InChI=1S/C8H9NO2S/c1-2-11-8(10)6-3-4-7(12)9-5-6/h3-5H,2H2,1H3,(H,9,12)
• InChIKey: CKUOYKJEONNLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-sulfanylidene-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-sulfanylidene-1H-pyridine-3-carboxylate
• Synonyms: ethyl 6-sulfanylidene-1,6-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD09733239
• PubChem SID: 164325375
• PubChem CID: 10674284

CALCULATED PROPERTIES

• Acid pKa: 10.42298
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0778161
• LogD (pH = 7.4): 1.077456
• Log P: 1.0778207
• Molar Refractivity: 51.5531 cm^3
• Polarizability: 19.589283 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%