thioacetic acid S-{4-[3-ethyl-4-(3-ethyl-4-(3-ethyl-4-(4-thioacetylphenyl)ethynylphenylethynyl)phenylethynyl)phenylethynyl]phenyl} ester | 1079039-10-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚酯
• 英文名称: thioacetic acid S-{4-[3-ethyl-4-(3-ethyl-4-(3-ethyl-4-(4-thioacetylphenyl)ethynylphenylethynyl)phenylethynyl)phenylethynyl]phenyl} ester
• CAS: 1079039-10-3
• 化学式: C₄₈H₃₈O₂S₂
• 分子量: 710.961
• InChiKey: CVRLHESDTJFRTE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.25
• 重原子数：
  52.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  thioacetic acid S-{4-[3-ethyl-4-(3-ethyl-4-(3-ethyl-4-(4-thioacetylphenyl)ethynylphenylethynyl)phenylethynyl)phenylethynyl]phenyl} ester 在 ammonium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 生成 4-[2-[3-Ethyl-4-[2-[3-ethyl-4-[2-[3-ethyl-4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzenethiol
  参考文献：
  名称：

  On-Wire Lithography-Generated Molecule-Based Transport Junctions: A New Testbed for Molecular Electronics

  摘要：

  On-wire lithography (OWL) fabricated nanogaps are used a new testbed to construct molecular transport junctions (MT Js) through the assemble of thiolated molecular wires across a nanogap formed between two Au electrodes. In addition, we show that one can use OWL to rapidly charcaterize a MTJ and optimize gap size for two molecular wires of different dimensions. Finally, we have used this new testbed to identify unsual temperature-dependent transport mechanisms for a,w-dithiol termianted oligo (phenylene ethynylend).

  DOI：

  10.1021/ja800338w
• 作为产物：
  描述：

  、 1-乙酰巯基-4-碘苯 在 potassium carbonate 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 、 四氢呋喃 为溶剂， 反应 48.0h， 以43%的产率得到thioacetic acid S-{4-[3-ethyl-4-(3-ethyl-4-(3-ethyl-4-(4-thioacetylphenyl)ethynylphenylethynyl)phenylethynyl)phenylethynyl]phenyl} ester
  参考文献：
  名称：

  On-Wire Lithography-Generated Molecule-Based Transport Junctions: A New Testbed for Molecular Electronics

  摘要：

  On-wire lithography (OWL) fabricated nanogaps are used a new testbed to construct molecular transport junctions (MT Js) through the assemble of thiolated molecular wires across a nanogap formed between two Au electrodes. In addition, we show that one can use OWL to rapidly charcaterize a MTJ and optimize gap size for two molecular wires of different dimensions. Finally, we have used this new testbed to identify unsual temperature-dependent transport mechanisms for a,w-dithiol termianted oligo (phenylene ethynylend).

  DOI：

  10.1021/ja800338w