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

• ChemBase ID: 124944
• Molecular Formular: C9H14O6S
• Molecular Mass: 250.26886
• Monoisotopic Mass: 250.05110917
• SMILES: S1(=O)(=O)CC(C(C(=O)OC)C(=O)OC)CC1
• Canonical SMILES: COC(=O)C(C1CCS(=O)(=O)C1)C(=O)OC
• InChI: InChI=1S/C9H14O6S/c1-14-8(10)7(9(11)15-2)6-3-4-16(12,13)5-6/h6-7H,3-5H2,1-2H3
• InChIKey: HLWJYKARDXHPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219297
• PubChem CID: 2831157

CALCULATED PROPERTIES

• Acid pKa: 14.099988
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0750291
• LogD (pH = 7.4): -1.0750293
• Log P: -1.0750291
• Molar Refractivity: 54.4759 cm^3
• Polarizability: 22.508501 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true