1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethan-1-one

• ChemBase编号: 161966
• 分子式: C13H11ClOS2
• 平均质量: 282.80884
• 单一同位素质量: 281.99398465
• SMILES: c1(cc(c(s1)SCc1ccccc1)C(=O)C)Cl
• Canonical SMILES: Clc1cc(c(s1)SCc1ccccc1)C(=O)C
• InChI: InChI=1S/C13H11ClOS2/c1-9(15)11-7-12(14)17-13(11)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: REGHIPPKDCMIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethan-1-one
• IUPAC传统名: 1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethanone
• 别名: 1-[5-Chloro-2-[(phenylmethyl)thio]-3-thienyl]ethanone; 1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone

登记号

• CAS号: 160982-09-2
• PubChem SID: 162256101
• PubChem CID: 9808823

理论计算性质

• Acid pKa: 15.206854
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.496284
• LogD (pH = 7.4): 4.496284
• Log P: 4.496284
• 摩尔折射率: 74.1119 cm^3
• 极化性: 29.15387 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B315050

Reagent used in the preparation of carbonic anhydrase inhibitors.