S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate | 1058742-66-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
• CAS: 1058742-66-7
• 化学式: C₂₆H₃₄N₂O₂S₆
• 分子量: 598.964
• InChiKey: BZKXBODCHFERJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  36
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  196
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5,5'-bis(6-bromohexyl)-5H,5'H-2,2'-bi[1,3]dithiolo[4,5-c]pyrrolylidene 、 potassium thioacetate 以 四氢呋喃 为溶剂， 反应 3.0h， 以83%的产率得到S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
  参考文献：
  名称：

  Structure−Property Relationships in Redox-Gated Single Molecule Junctions − A Comparison of Pyrrolo-Tetrathiafulvalene and Viologen Redox Groups

  摘要：

  We demonstrate that the electrical 'switching" behavior of single molecules connected between two electrode contacts can be controlled by altering their structure and electrochemical characteristics. The electrical properties of gold vertical bar molecule vertical bar gold single molecule junctions incorporating HS(CH2)(6)-X-(CH2)(6)SH, where X = viologen (4,4'-bipyridinium) or pyrrolotetrathiafulvalene, are determined using a scanning tunneling microscopy based technique. The switching behavior, controlled through a tuneable electrochemical gate, changes from an on-off response (viologen) to an off-on-off response (pyrrolotetrathiafulvalene) on changing the central redox group. In contrast, the electrical properties of junctions incorporating redox-inactive HS(CH2)(6)-1,4-C6H4-(CH2)(6)SH do not alter significantly as a function of applied potential.

  DOI：

  10.1021/ja8014605