2-[4,5-dimethylthio-1,3-dithiol-2-ylidene]-4-(3-sulfanyl-2,4-pentane-dione)-1,3-dithiol | 888223-46-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[4,5-dimethylthio-1,3-dithiol-2-ylidene]-4-(3-sulfanyl-2,4-pentane-dione)-1,3-dithiol
• 英文别名: 3-(dimethylthio-TTF-thio)-2,4-pentane-dione；3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]pentane-2,4-dione；3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]pentane-2,4-dione
• CAS: 888223-46-9
• 化学式: C₁₃H₁₄O₂S₇
• 分子量: 426.715
• InChiKey: PPCIZEKOOAJOGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  211
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2-[4,5-dimethylthio-1,3-dithiol-2-ylidene]-4-(3-sulfanyl-2,4-pentane-dione)-1,3-dithiol 、 copper diacetate 以 丙酮 为溶剂， 以65%的产率得到[Cu(2-[4,5-dimethylthio-1,3-dithiol-2-ylidene]-4-(3-sulfanyl-2,4-pentane-dione]-1,3-dithiol(-1H))2]
  参考文献：
  名称：

  Structure and coordination properties of a tetrathiafulvalene derivative with an acetylacetone group

  摘要：

  The synthesis and crystal structure of a new tetrathiafulvalene (TTF) derivative with an acetylacetone substituent are reported (3(dimethylthio-TTF-thio)-2,4-pentane-dione, DMT-TTF-acac (1)). Compound I consists of a TTF plane and an acac plane, which are bridged by a sulfur atom. The bond distances and angles of I clearly indicate that the acetylacetone group adopts a keto-enol structure with an O-H... Od intramolecular hydrogen bond. As usually observed for TTF derivatives, compound I exhibits two-step reversible redox waves on CV measurement, which are sensible to the metal ions being added. The stronger the metal coordination is, the larger the potential shift would be. Two complexes of 1, [M(DMT-TTF-acac)(2)] M = Mn(II) and Cu(II), have been prepared and they are very stable even in the state in which the ligands are oxidized. The iodine-doped compound of Mn(II) is a new organic-inorganic system consisting of paramagnetic metal ions and organic radicals. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2006.01.034

文献信息

• Structure and coordination properties of a tetrathiafulvalene derivative with an acetylacetone group
  作者：Qin-Yu Zhu、Guo-Qing Bian、Yong Zhang、Jie Dai、De-Qing Zhang、Wen Lu

  DOI：10.1016/j.ica.2006.01.034

  日期：2006.4

  The synthesis and crystal structure of a new tetrathiafulvalene (TTF) derivative with an acetylacetone substituent are reported (3(dimethylthio-TTF-thio)-2,4-pentane-dione, DMT-TTF-acac (1)). Compound I consists of a TTF plane and an acac plane, which are bridged by a sulfur atom. The bond distances and angles of I clearly indicate that the acetylacetone group adopts a keto-enol structure with an O-H... Od intramolecular hydrogen bond. As usually observed for TTF derivatives, compound I exhibits two-step reversible redox waves on CV measurement, which are sensible to the metal ions being added. The stronger the metal coordination is, the larger the potential shift would be. Two complexes of 1, [M(DMT-TTF-acac)(2)] M = Mn(II) and Cu(II), have been prepared and they are very stable even in the state in which the ligands are oxidized. The iodine-doped compound of Mn(II) is a new organic-inorganic system consisting of paramagnetic metal ions and organic radicals. (c) 2006 Elsevier B.V. All rights reserved.