[(2-methyl-1,3-thiazol-4-yl)methyl][4-methyl-4-(methylsulfanyl)pentan-2-yl]amine

• ChemBase编号: 435463
• 分子式: C12H22N2S2
• 平均质量: 258.44648
• 单一同位素质量: 258.12244071
• SMILES: n1c(csc1C)CNC(CC(SC)(C)C)C
• Canonical SMILES: CSC(CC(NCc1csc(n1)C)C)(C)C
• InChI: InChI=1S/C12H22N2S2/c1-9(6-12(3,4)15-5)13-7-11-8-16-10(2)14-11/h8-9,13H,6-7H2,1-5H3
• InChIKey: HSXMUFVZUTWRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1,3-thiazol-4-yl)methyl][4-methyl-4-(methylsulfanyl)pentan-2-yl]amine
• IUPAC传统名: [(2-methyl-1,3-thiazol-4-yl)methyl][4-methyl-4-(methylsulfanyl)pentan-2-yl]amine
• 别名: 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(methylthio)pentan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4584135
• LogD (pH = 7.4): 1.2300128
• Log P: 2.3093312
• 摩尔折射率: 73.8444 cm^3
• 极化性: 29.177979 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.25
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 6