4,4'-(p-xylylenedithio)bis(5-carbomethoxy-1,3-dithiole-2-thione) | 191932-34-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4,4'-(p-xylylenedithio)bis(5-carbomethoxy-1,3-dithiole-2-thione)
• 英文别名: Methyl 5-[[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
• CAS: 191932-34-0
• 化学式: C₁₈H₁₄O₄S₈
• 分子量: 550.835
• InChiKey: VDQLKVNJKZDVQK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  30
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  269
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  4,4'-(p-xylylenedithio)bis(5-carbomethoxy-1,3-dithiole-2-thione) 在 mercury(II) diacetate 、 亚磷酸三乙酯 作用下， 以 氯仿 、 溶剂黄146 、 甲苯 为溶剂， 反应 10.5h， 生成 [2]paracyclo-1,10-dithia[2]((3,6)-dicarbomethoxy(2,7)-tetrathiafulvaleno)phane
  参考文献：
  名称：

  Geometrically Constrained Tetrathiafulvalenophanes:  Synthesis and Characterization

  摘要：

  The synthesis of tetrathiafulvalenophanes 4b, 4c, 5, 9, and 10 employing two fundamentally different strategies is reported. Macrocycle 9 was obtained as a mixture of cis and trans isomers and was crystallized to afford two distinct crystals types: a red type consisting of the cis isomer and a yellow type consisting of the trans isomer. The crystal structures of cis-9 and trans-9, determined by X-ray diffraction, revealed that the cis-form possesses a planar TTF moiety while the trans-form has a distorted TTF unit. The electrochemical properties of the new tetrathiafulvalenophanes are reported.

  DOI：

  10.1021/jo970326z
• 作为产物：
  描述：

  1,4-二(溴甲基)苯 、 caesium 5-methoxycarbonyl-1,3-dithiole-2-thione-4-thiolate 以 丙酮 为溶剂， 反应 0.75h， 以96%的产率得到4,4'-(p-xylylenedithio)bis(5-carbomethoxy-1,3-dithiole-2-thione)
  参考文献：
  名称：

  Geometrically Constrained Tetrathiafulvalenophanes:  Synthesis and Characterization

  摘要：

  The synthesis of tetrathiafulvalenophanes 4b, 4c, 5, 9, and 10 employing two fundamentally different strategies is reported. Macrocycle 9 was obtained as a mixture of cis and trans isomers and was crystallized to afford two distinct crystals types: a red type consisting of the cis isomer and a yellow type consisting of the trans isomer. The crystal structures of cis-9 and trans-9, determined by X-ray diffraction, revealed that the cis-form possesses a planar TTF moiety while the trans-form has a distorted TTF unit. The electrochemical properties of the new tetrathiafulvalenophanes are reported.

  DOI：

  10.1021/jo970326z

文献信息

• Geometrically Constrained Tetrathiafulvalenophanes:  Synthesis and Characterization
  作者：Jesper Lau、Philippe Blanchard、Amédée Riou、Michel Jubault、Michael P. Cava、Jan Becher

  DOI：10.1021/jo970326z

  日期：1997.7.1

  The synthesis of tetrathiafulvalenophanes 4b, 4c, 5, 9, and 10 employing two fundamentally different strategies is reported. Macrocycle 9 was obtained as a mixture of cis and trans isomers and was crystallized to afford two distinct crystals types: a red type consisting of the cis isomer and a yellow type consisting of the trans isomer. The crystal structures of cis-9 and trans-9, determined by X-ray diffraction, revealed that the cis-form possesses a planar TTF moiety while the trans-form has a distorted TTF unit. The electrochemical properties of the new tetrathiafulvalenophanes are reported.