ethyl 4-oxothiolane-3-carboxylate

• ChemBase ID: 291210
• Molecular Formular: C7H10O3S
• Molecular Mass: 174.2175
• Monoisotopic Mass: 174.03506518
• SMILES: O=C(C1CSCC1=O)OCC
• Canonical SMILES: CCOC(=O)C1CSCC1=O
• InChI: InChI=1S/C7H10O3S/c1-2-10-7(9)5-3-11-4-6(5)8/h5H,2-4H2,1H3
• InChIKey: FHZHUDGRHVZVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxothiolane-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxothiolane-3-carboxylate
• Synonyms: Ethyl 4-oxotetrahydrothiophene-3-carboxylate

Database IDs

• CAS Number: 78647-31-1
• MDL Number: MFCD01318533
• PubChem SID: 180676741
• PubChem CID: 310629

CALCULATED PROPERTIES

• Acid pKa: 9.415445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0250801
• LogD (pH = 7.4): 1.0209947
• Log P: 0.7917991
• Molar Refractivity: 42.6739 cm^3
• Polarizability: 16.859291 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%