methyl 8-(benzylsulfanyl)-6-hydroxy(5,5,6,7,7-2H5)octanoate

• ChemBase编号: 171110
• 分子式: C16H24O3S
• 平均质量: 296.42496
• 单一同位素质量: 296.14461563
• SMILES: c1(CSCCC(CCCCC(=O)OC)O)ccccc1
• Canonical SMILES: COC(=O)CCCCC(CCSCc1ccccc1)O
• InChI: InChI=1S/C16H24O3S/c1-19-16(18)10-6-5-9-15(17)11-12-20-13-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3
• InChIKey: MGCIVBWSZBSBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(benzylsulfanyl)-6-hydroxy(5,5,6,7,7-^2H₅)octanoate
• IUPAC传统名: methyl 8-(benzylsulfanyl)-6-hydroxy(5,5,6,7,7-^2H₅)octanoate
• 别名: 8-(Benzylthio)-6-hydroxy-octanoic Acid Methyl Ester-d5; 6-Hydroxy-8-[(phenylmethyl)thio]-octanoic Acid Methyl Ester-d5

登记号

• PubChem SID: 164227020
• PubChem CID: 71749260

理论计算性质

• Acid pKa: 15.234619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.20881
• LogD (pH = 7.4): 3.20881
• Log P: 3.20881
• 摩尔折射率: 83.9407 cm^3
• 极化性: 33.18669 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colorless Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H950902

Used in the preparation of Lipoic Acid and its derivatives.