3-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 85338
• 分子式: C4H8O3S
• 平均质量: 136.16952
• 单一同位素质量: 136.01941512
• SMILES: S1(=O)(=O)CC(O)CC1
• Canonical SMILES: OC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2
• InChIKey: AMXKVIWWXBYXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1λ^6-thiolane-1,1-dione; 3-hydroxy-1$l^{6}-thiolane-1,1-dione
• IUPAC传统名: 3-hydroxy-1λ^6-thiolane-1,1-dione; 3-hydroxy-1$l^{6}-thiolane-1,1-dione
• 别名: 3-hydroxy-1$l^{6}-thiolane-1,1-dione; tetrahydro-3-thiopheneol 1,1-dioxide; Tetrahydrothiophene-3-ol 1,1-Dioxide; 3-Hydroxysulfolane; 3-Hydroxythiolane 1,1-Dioxide; NSC 147314; Sulfolan-3-ol; 3-hydroxytetrahydrothiophene 1,1-dioxide; 3-hydroxytetrahydro-1H-1lambda~6~-thiophene-1,1-dione; Tetrahydrothiophene-3-ol 1,1-dioxide; 3-Hydroxytetrahydro-1H-1lambda~6~-thiophene-1,1-dione; 3-Hydroxysulpholane

登记号

• CAS号: 13031-76-0
• MDL号: MFCD00154867
• PubChem SID: 162072454
• PubChem CID: 98932

理论计算性质

• Acid pKa: 14.325458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7384934
• LogD (pH = 7.4): -1.7384936
• Log P: -1.7384934
• 摩尔折射率: 28.8123 cm^3
• 极化性: 12.284272 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.033
• 疏水性(logP): -1.974

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - S689070

A sulfolane derivative with antiinflammatory activity. A metabolite of Busulfan (B689900) and 1,4-Dibromobutane.

参考文献

• Hassan, M. et al.: Eur. J. Drug Metab. Pharmcokin., 13, 301 (1988)
• Onkenhout, W. et al.: Drug Metab. Disp., 14, 608 (1988)
• Kamalova, E.G. et al.: Farmakol. Toksikol., 42, 261 (1988)