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

• ChemBase编号: 124944
• 分子式: C9H14O6S
• 平均质量: 250.26886
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2-(1,1-dioxo-1λ^6-thiolan-3-yl)propanedioate
• IUPAC传统名: 1,3-dimethyl 2-(1,1-dioxo-1λ^6-thiolan-3-yl)propanedioate
• 别名: dimethyl 2-(1,1-dioxidotetrahydrothiophen-3-yl)malonate

登记号

• PubChem SID: 162219297
• PubChem CID: 2831157

理论计算性质

• Acid pKa: 14.099988
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0750291
• LogD (pH = 7.4): -1.0750293
• Log P: -1.0750291
• 摩尔折射率: 54.4759 cm^3
• 极化性: 22.508501 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true