1,3-diethyl 2-(1,1-dioxo-1λ6-thiolan-3-yl)propanedioate

• ChemBase ID: 120420
• Molecular Formular: C11H18O6S
• Molecular Mass: 278.32202
• Monoisotopic Mass: 278.0824093
• SMILES: S1(=O)(=O)CC(C(C(=O)OCC)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C(C1CCS(=O)(=O)C1)C(=O)OCC
• InChI: InChI=1S/C11H18O6S/c1-3-16-10(12)9(11(13)17-4-2)8-5-6-18(14,15)7-8/h8-9H,3-7H2,1-2H3
• InChIKey: ZRZIZOUPRLJLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(1,1-dioxo-1λ^6-thiolan-3-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(1,1-dioxo-1λ^6-thiolan-3-yl)propanedioate
• Synonyms: diethyl 2-(1,1-dioxidotetrahydrothiophen-3-yl)malonate; diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate

Database IDs

• CAS Number: 4785-62-0
• MDL Number: MFCD00195967
• PubChem SID: 162214773
• PubChem CID: 290012

CALCULATED PROPERTIES

• Acid pKa: 13.810565
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3614132
• LogD (pH = 7.4): -0.3614134
• Log P: -0.3614132
• Molar Refractivity: 63.9731 cm^3
• Polarizability: 26.13745 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.561

Product Information

• Purity: 95%