2-{3-[(ethoxymethanethioyl)sulfanyl]phenyl}acetic acid

• ChemBase编号: 168374
• 分子式: C11H12O3S2
• 平均质量: 256.34118
• 单一同位素质量: 256.02278624
• SMILES: c1(cccc(c1)SC(=S)OCC)CC(=O)O
• Canonical SMILES: CCOC(=S)Sc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C11H12O3S2/c1-2-14-11(15)16-9-5-3-4-8(6-9)7-10(12)13/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: OTIPMZYJCDQQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(ethoxymethanethioyl)sulfanyl]phenyl}acetic acid
• IUPAC传统名: {3-[(ethoxymethanethioyl)sulfanyl]phenyl}acetic acid
• 别名: 3-[(Ethoxythioxomethyl)thio]benzeneacetic Acid; 3-Ethoxythiocarbonylsulfamylphenyl Acetic Acid

登记号

• CAS号: 887354-92-9
• PubChem SID: 162262506
• PubChem CID: 29979626

理论计算性质

• Acid pKa: 3.9884522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0382066
• LogD (pH = 7.4): 0.3931222
• Log P: 3.5587783
• 摩尔折射率: 69.3044 cm^3
• 极化性: 27.251202 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Yellow Liquid

详细说明

Toronto Research Chemicals - E892965

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