4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 855470
• 分子式: C11H16N2O3S2
• 平均质量: 288.38634
• 单一同位素质量: 288.06023438
• SMILES: c1(C(=O)N2CCS(=O)(=O)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C11H16N2O3S2/c1-3-9-10(17-8(2)12-9)11(14)13-4-6-18(15,16)7-5-13/h3-7H2,1-2H3
• InChIKey: LDMVKBZUTWDCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32227862
• LogD (pH = 7.4): -0.32220298
• Log P: -0.322202
• 摩尔折射率: 69.1832 cm^3
• 极化性: 27.266525 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.07
• LOG S: -1.7
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2