S,S'-[thiophene-3,4-diylbis(ethyne-2,1-diylbenzene-4,1-diyl)] diethanethioate | 1431984-39-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚酯
• 英文名称: S,S'-[thiophene-3,4-diylbis(ethyne-2,1-diylbenzene-4,1-diyl)] diethanethioate
• 英文别名: S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]thiophen-3-yl]ethynyl]phenyl] ethanethioate
• CAS: 1431984-39-2
• 化学式: C₂₄H₁₆O₂S₃
• 分子量: 432.588
• InChiKey: OQCXTTHKNLMWON-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,4-bis(trimethylsilylethynyl)thiophene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四丁基氟化铵 、 二异丙胺 作用下， 以 四氢呋喃 为溶剂， 反应 74.0h， 生成 S,S'-[thiophene-3,4-diylbis(ethyne-2,1-diylbenzene-4,1-diyl)] diethanethioate
  参考文献：
  名称：

  The synthesis of π-electron molecular rods with a thiophene or thieno[3,2-b]thiophene core unit and sulfur alligator clips

  摘要：

  A series of short oligo(p-phenylene-ethynylene)- and oligo(p-phenylenevinylene)-type molecular rods with an electronically rich thiophene or thieno[3,2-b]thiophene core unit and sulfur anchoring groups (AcS-, t-BuS-) at the termini have been synthesised using Sonogashira coupling or Homer-Wads-worth-Emmons (E)-olefination methodology. The collection of linear/bent, conjugated/cross-conjugated systems has been characterised by UV-vis and fluorescence spectroscopy, optical/calculated HOMO-LUMO gaps and calculated excitation energies. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.03.084

文献信息

• The synthesis of π-electron molecular rods with a thiophene or thieno[3,2-b]thiophene core unit and sulfur alligator clips
  作者：Arnošt Seidler、Jiří Svoboda、Václav Dekoj、Jana Vacek Chocholoušová、Jaroslav Vacek、Irena G. Stará、Ivo Starý

  DOI：10.1016/j.tetlet.2013.03.084

  日期：2013.5

  A series of short oligo(p-phenylene-ethynylene)- and oligo(p-phenylenevinylene)-type molecular rods with an electronically rich thiophene or thieno[3,2-b]thiophene core unit and sulfur anchoring groups (AcS-, t-BuS-) at the termini have been synthesised using Sonogashira coupling or Homer-Wads-worth-Emmons (E)-olefination methodology. The collection of linear/bent, conjugated/cross-conjugated systems has been characterised by UV-vis and fluorescence spectroscopy, optical/calculated HOMO-LUMO gaps and calculated excitation energies. (C) 2013 Elsevier Ltd. All rights reserved.