ethyl 4-oxothiane-3-carboxylate

• ChemBase ID: 799779
• Molecular Formular: C8H12O3S
• Molecular Mass: 188.24408
• Monoisotopic Mass: 188.05071524
• SMILES: S1CC(C(=O)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CSCCC1=O
• InChI: InChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3
• InChIKey: FXADJIANKOBZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxothiane-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxothiane-3-carboxylate
• Synonyms: ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate

Database IDs

• CAS Number: 1198-44-3

CALCULATED PROPERTIES

• Acid pKa: 10.064221
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2363561
• LogD (pH = 7.4): 1.2354407
• Log P: 1.2363678
• Molar Refractivity: 47.2749 cm^3
• Polarizability: 18.683855 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%