4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 728578
• 分子式: C11H16N2O3S2
• 平均质量: 288.38634
• 单一同位素质量: 288.06023438
• SMILES: S1(=O)(=O)CCN(C(=O)Cc2sc(nc2C)C)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C11H16N2O3S2/c1-8-10(17-9(2)12-8)7-11(14)13-3-5-18(15,16)6-4-13/h3-7H2,1-2H3
• InChIKey: QHKNDOYYGPABQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]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): -1.0444525
• LogD (pH = 7.4): -1.0425962
• Log P: -1.0425725
• 摩尔折射率: 68.6077 cm^3
• 极化性: 27.451221 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: -0.6
• LOG S: -2.1
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2