ethyl 2-sulfanylidene-1,2,3,4-tetrahydroquinoline-4-carboxylate

• ChemBase ID: 60259
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: c1ccc2c(c1)C(CC(=S)N2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(=S)Nc2c1cccc2
• InChI: InChI=1S/C12H13NO2S/c1-2-15-12(14)9-7-11(16)13-10-6-4-3-5-8(9)10/h3-6,9H,2,7H2,1H3,(H,13,16)
• InChIKey: MBUHKOCHFHPXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfanylidene-1,2,3,4-tetrahydroquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 2-sulfanylidene-3,4-dihydro-1H-quinoline-4-carboxylate
• Synonyms: Ethyl 2-thioxo-1,2,3,4-tetrahydroquinoline-4-carboxylate

Database IDs

• MDL Number: MFCD19103316
• PubChem SID: 162026000
• PubChem CID: 53216200

CALCULATED PROPERTIES

• Acid pKa: 8.410389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.131428
• LogD (pH = 7.4): 2.093584
• Log P: 2.131935
• Molar Refractivity: 67.9344 cm^3
• Polarizability: 25.973682 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false