2,5-dipropylsulfanyl-3,4-dinitrothiophene | 695229-27-7

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2,5-dipropylsulfanyl-3,4-dinitrothiophene
• 英文别名: 3,4-Dinitro-2,5-bis(propylsulfanyl)thiophene
• CAS: 695229-27-7
• 化学式: C₁₀H₁₄N₂O₄S₃
• 分子量: 322.43
• InChiKey: PVEWYDZPFWGARI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  171
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2,5-dipropylsulfanyl-3,4-dinitrothiophene 在 铁粉 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 1.0h， 以47%的产率得到3,4-diamino-2,5-dipropylsulfanyl-thiophene
  参考文献：
  名称：

  Hexaazatriisothianaphthenes: new electron-transport mesogens?

  摘要：

  Hexaazatriisothianaphthenes substituted with six alkylsulfanyl chains (propyl and dodecylsulfanyl) have been synthesised and their thermotropic, photophysical and oxidation-reduction properties characterised. Their synthesis has been motivated by the results of quantum-chemical calculations that point to efficient transport properties for these new electron-deficient mesogens since electron transport is predicted to be only slightly affected by rotational degrees of freedom in the discotic mesophase. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.01.083
• 作为产物：
  描述：

  丙烷-1-硫醇 、 2,5-二氯-3,4-二硝基噻吩 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 2.17h， 以78%的产率得到2,5-dipropylsulfanyl-3,4-dinitrothiophene
  参考文献：
  名称：

  Hexaazatriisothianaphthenes: new electron-transport mesogens?

  摘要：

  Hexaazatriisothianaphthenes substituted with six alkylsulfanyl chains (propyl and dodecylsulfanyl) have been synthesised and their thermotropic, photophysical and oxidation-reduction properties characterised. Their synthesis has been motivated by the results of quantum-chemical calculations that point to efficient transport properties for these new electron-deficient mesogens since electron transport is predicted to be only slightly affected by rotational degrees of freedom in the discotic mesophase. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.01.083