1-(3,4-dimethyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 120572
• 分子式: C7H9NOS2
• 平均质量: 187.28246
• 单一同位素质量: 187.01255591
• SMILES: c1(sc(=S)n(c1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(=S)n(c1C)C
• InChI: InChI=1S/C7H9NOS2/c1-4-6(5(2)9)11-7(10)8(4)3/h1-3H3
• InChIKey: PEBZNWZQGFTIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone
• 别名: 1-(3,4-dimethyl-2-thioxo-2,3-dihydrothiazol-5-yl)ethanone

登记号

• PubChem SID: 162214925
• PubChem CID: 753516

理论计算性质

• Acid pKa: 18.924257
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7155848
• LogD (pH = 7.4): 1.7155848
• Log P: 1.7155848
• 摩尔折射率: 54.4012 cm^3
• 极化性: 20.403168 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true