3-(acetylsulfanyl)-2-(2H3)methyl(3,3-2H2)propanoic acid

• ChemBase编号: 159496
• 分子式: C6H10O3S
• 平均质量: 162.2068
• 单一同位素质量: 162.03506518
• SMILES: CC(=O)SCC(C)C(=O)O
• Canonical SMILES: CC(=O)SCC(C(=O)O)C
• InChI: InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: VFVHNRJEYQGRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(acetylsulfanyl)-2-(^2H₃)methyl(3,3-^2H₂)propanoic acid
• IUPAC传统名: 3-(acetylsulfanyl)-2-(^2H₃)methyl(3,3-^2H₂)propanoic acid
• 别名: 3-Mercapto-2-methylpropionic Acid Acetate-d5; 3-Acetylsulfanyl-2-methylpropionic Acid-d5; (RS)-3-Acetylthio-2-methylpropionic Acid-d5; 3-Acetylthio-2-methylpropanoic Acid-d5

登记号

• PubChem SID: 162253631
• PubChem CID: 46780070

理论计算性质

• Acid pKa: 4.1436687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54075325
• LogD (pH = 7.4): -2.2396
• Log P: 0.8313822
• 摩尔折射率: 39.1162 cm^3
• 极化性: 15.537541 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil