methyl 8-(benzylsulfanyl)-6-oxo(5,5,7,7-2H4)octanoate

• ChemBase编号: 161968
• 分子式: C16H22O3S
• 平均质量: 294.40908
• 单一同位素质量: 294.12896556
• SMILES: c1(CSCCC(=O)CCCCC(=O)OC)ccccc1
• Canonical SMILES: COC(=O)CCCCC(=O)CCSCc1ccccc1
• InChI: InChI=1S/C16H22O3S/c1-19-16(18)10-6-5-9-15(17)11-12-20-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
• InChIKey: SBLVFBKTXMJGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(benzylsulfanyl)-6-oxo(5,5,7,7-^2H₄)octanoate
• IUPAC传统名: methyl 8-(benzylsulfanyl)-6-oxo(5,5,7,7-^2H₄)octanoate
• 别名: 6-Oxo-8-[(phenylmethyl)thio]-octanoic Acid Methyl Ester-d4; 8-(Benzylthio)-6-oxo-octanoic Acid Methyl Ester-d4

登记号

• PubChem SID: 162256103
• PubChem CID: 71313937

理论计算性质

• Acid pKa: 19.349834
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6450124
• LogD (pH = 7.4): 3.6450124
• Log P: 3.6450124
• 摩尔折射率: 82.8022 cm^3
• 极化性: 32.6399 Å^3
• 极化表面积: 43.37 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: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B315122

Used in the preparation of Lipoic Acid and its derivatives.