(2-Oxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl)-acetonitrile | 690253-20-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (2-Oxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl)-acetonitrile
• CAS: 690253-20-4
• 化学式: C₇H₅NOS₄
• 分子量: 247.387
• InChiKey: GGNZZBAEQNFMBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  40.86
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (2-Oxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl)-acetonitrile 在 lithium aluminium tetrahydride 、 亚磷酸三乙酯 作用下， 以 四氢呋喃 为溶剂， 生成 2-(5,6,5',6'-Tetrahydro-[2,2']bi[[1,3]dithiolo[4,5-b][1,4]dithiinylidene]-5-yl)-ethylamine
  参考文献：
  名称：

  Synthesis and reactivity of amino-substituted BEDT-TTF donors as building blocks for bifunctional materials

  摘要：

  The first two amino-substituted BEDT-TTF derivatives. aminomethyl-ET (AMET) and aminoethyl-ET (AEET), have been prepared; the critical step in both cases was a hetero Diels-Alder reaction with 1,3-dithiole-2,4,5-trithione. AEET shows expected reactivity towards electrophiles whereas AM ET will not react with aryl acid chlorides or sulfonyl chlorides, but amides of AMET can be produced by DCC Coupling and mixed anhydride methods. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.02.016
• 作为产物：
  描述：

  (2-Thioxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl)-acetonitrile 在 mercury(II) diacetate 、 溶剂黄146 作用下， 以 氯仿 为溶剂， 生成 (2-Oxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl)-acetonitrile
  参考文献：
  名称：

  Synthesis and reactivity of amino-substituted BEDT-TTF donors as building blocks for bifunctional materials

  摘要：

  The first two amino-substituted BEDT-TTF derivatives. aminomethyl-ET (AMET) and aminoethyl-ET (AEET), have been prepared; the critical step in both cases was a hetero Diels-Alder reaction with 1,3-dithiole-2,4,5-trithione. AEET shows expected reactivity towards electrophiles whereas AM ET will not react with aryl acid chlorides or sulfonyl chlorides, but amides of AMET can be produced by DCC Coupling and mixed anhydride methods. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.02.016