3-benzylthio-2-(3-hydroxy-3-methyl-1-butynyl)benzo[b]thiophene | 192433-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 3-benzylthio-2-(3-hydroxy-3-methyl-1-butynyl)benzo[b]thiophene
• 英文别名: 4-(3-benzylsulfanyl-1-benzothiophen-2-yl)-2-methylbut-3-yn-2-ol
• CAS: 192433-63-9
• 化学式: C₂₀H₁₈OS₂
• 分子量: 338.494
• InChiKey: JNAYTHKGYPZBKU-UHFFFAOYSA-N

物化性质

• 沸点：
  509.9±50.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.32
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-benzylthio-2-(3-hydroxy-3-methyl-1-butynyl)benzo[b]thiophene 在 sodium hydroxide 作用下， 以 甲苯 为溶剂， 反应 1.25h， 生成 3-benzylthio-2-benzylthioethynylbenzo[b]thiophene
  参考文献：
  名称：

  1,2-Dithiins and precursors, XVII: Synthesis and properties of thieno anellated 1,2-dithiins, structural influence on colour

  摘要：

  Various thieno[3,2-c] anellated (59, 26) and dithieno[3,2-c:2,3-e] anellated I,2-dithiins (32 a-c, 45) were obtained starting from appropriate thiophene precursors. The absorption maxima covered the range from 430 to 467 nm indicating olefinic rather than aromatic character of the anellating thiophene units. Access to the isomeric thieno[2,3-c] anellated series failed due to competing reactions in the final stage, e.g. by the formation of the 12-membered cyclic bis-disulfide 53. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00439-0
• 作为产物：
  描述：

  二苄基二硫 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 正丁基锂 、 碘 、 叔丁基锂 作用下， 以 三乙胺 为溶剂， 反应 6.0h， 生成 3-benzylthio-2-(3-hydroxy-3-methyl-1-butynyl)benzo[b]thiophene
  参考文献：
  名称：

  1,2-Dithiins and precursors, XVII: Synthesis and properties of thieno anellated 1,2-dithiins, structural influence on colour

  摘要：

  Various thieno[3,2-c] anellated (59, 26) and dithieno[3,2-c:2,3-e] anellated I,2-dithiins (32 a-c, 45) were obtained starting from appropriate thiophene precursors. The absorption maxima covered the range from 430 to 467 nm indicating olefinic rather than aromatic character of the anellating thiophene units. Access to the isomeric thieno[2,3-c] anellated series failed due to competing reactions in the final stage, e.g. by the formation of the 12-membered cyclic bis-disulfide 53. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00439-0