ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate

• ChemBase编号: 168505
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1ccc(cc1SC(=O)N(CC)CC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)SC(=O)N(CC)CC
• InChI: InChI=1S/C15H21NO3S/c1-4-16(5-2)15(18)20-13-9-7-8-12(10-13)11-14(17)19-6-3/h7-10H,4-6,11H2,1-3H3
• InChIKey: GEEYLLFVCQFBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate
• IUPAC传统名: ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate
• 别名: 3-[[(Diethylamino)carbonyl]thio]benzeneacetic Acid Ethyl Ester; Ethyl 3-(S-Diethylthiocarbamoyl)phenylacetate

登记号

• CAS号: 67443-55-4
• PubChem SID: 162262637
• PubChem CID: 12423428

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0229342
• LogD (pH = 7.4): 3.0229342
• Log P: 3.0229342
• 摩尔折射率: 82.4263 cm^3
• 极化性: 31.935907 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Toluene
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E916460

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.