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

• ChemBase编号: 120420
• 分子式: C11H18O6S
• 平均质量: 278.32202
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 13.810565
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3614132
• LogD (pH = 7.4): -0.3614134
• Log P: -0.3614132
• 摩尔折射率: 63.9731 cm^3
• 极化性: 26.13745 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 64 - 66°C
• 疏水性(logP): -0.561

产品相关信息

• 纯度: 95%