ethyl 2-(1,1-dioxo-1λ6-thiolan-3-yl)-3-oxobutanoate

• ChemBase ID: 250230
• Molecular Formular: C10H16O5S
• Molecular Mass: 248.29604
• Monoisotopic Mass: 248.07184461
• SMILES: S1(=O)(=O)CC(C(C(=O)OCC)C(=O)C)CC1
• Canonical SMILES: CCOC(=O)C(C1CCS(=O)(=O)C1)C(=O)C
• InChI: InChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3
• InChIKey: WINWJOBODCLFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-oxobutanoate
• Synonyms: ethyl 2-(1,1-dioxidotetrahydrothien-3-yl)-3-oxobutanoate

Database IDs

• CAS Number: 4905-71-9
• MDL Number: MFCD00188768
• PubChem SID: 164306140
• PubChem CID: 3113638

CALCULATED PROPERTIES

• Acid pKa: 11.403738
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3011569
• LogD (pH = 7.4): -0.30119908
• Log P: -0.5344897
• Molar Refractivity: 58.0065 cm^3
• Polarizability: 23.564514 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -1.355

Product Information

• Purity: 95%