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

• ChemBase ID: 259475
• Molecular Formular: C11H16O6S
• Molecular Mass: 276.30614
• Monoisotopic Mass: 276.06675923
• SMILES: S1(=O)(=O)C=CC(C(C(=O)OCC)C(=O)OCC)C1
• Canonical SMILES: CCOC(=O)C(C1C=CS(=O)(=O)C1)C(=O)OCC
• InChI: InChI=1S/C11H16O6S/c1-3-16-10(12)9(11(13)17-4-2)8-5-6-18(14,15)7-8/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: OBJCFNOZRVGMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanedioate
• Synonyms: 1,3-diethyl 2-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)propanedioate

Database IDs

• MDL Number: MFCD00840227
• PubChem SID: 164315385
• PubChem CID: 2979719

CALCULATED PROPERTIES

• Acid pKa: 10.19321
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27395868
• LogD (pH = 7.4): -0.27464482
• Log P: -0.27394992
• Molar Refractivity: 63.9936 cm^3
• Polarizability: 25.885607 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.645

Product Information

• Purity: 95%