2-(2H3)methyl(3,3,3-2H3)propanethioamide

• ChemBase编号: 174194
• 分子式: C4H9NS
• 平均质量: 103.18596
• 单一同位素质量: 103.04557029
• SMILES: C(=S)(C(C)C)N
• Canonical SMILES: CC(C(=S)N)C
• InChI: InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
• InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methyl(3,3,3-^2H₃)propanethioamide
• IUPAC传统名: 2-(^2H₃)methyl(3,3,3-^2H₃)propanethioamide
• 别名: Isobutyrthioamide-d6; Thioisobutyramide-d6; 2-Methyl-d3-propane-3,3,3-d3-thioamide

登记号

• CAS号: 1020719-63-4
• PubChem SID: 164230104
• PubChem CID: 45039885

理论计算性质

• Acid pKa: 12.804767
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 1.103079
• LogD (pH = 7.4): 1.1030805
• Log P: 1.1031034
• 摩尔折射率: 31.6582 cm^3
• 极化性: 12.689473 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Crystalline Solid

详细说明

Toronto Research Chemicals - M325936

A useful deuterated synthetic intermediate.