thioacetic acid S-(12-acetylsulfanyldodecyl) ester | 676251-48-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硫代羧酸及其衍生物
• 英文名称: thioacetic acid S-(12-acetylsulfanyldodecyl) ester
• 英文别名: S-(12-acetylsulfanyldodecyl) ethanethioate
• CAS: 676251-48-2
• 化学式: C₁₆H₃₀O₂S₂
• 分子量: 318.545
• InChiKey: MCNNOCLRSHCLDB-UHFFFAOYSA-N

物化性质

• 熔点：
  44-46 °C
• 沸点：
  412.3±18.0 °C(Predicted)
• 密度：
  1.011±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  20
• 可旋转键数：
  15
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  84.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  thioacetic acid S-(12-acetylsulfanyldodecyl) ester 在 sodium hydroxide 作用下， 以 水 、 丙酮 为溶剂， 反应 4.0h， 以56%的产率得到1,12-二疏基十二烷
  参考文献：
  名称：

  Orthogonally Functionalized Oligomers for Controlled Self-Assembly

  摘要：

  The synthesis of molecules terminated with complementary thiol-protecting groups is described. The target compounds contain functionalities on one end known to form self-assembled monolayers on metal surfaces while at the other end an intact thioacetate is present whereby self-assembly may again occur after an in situ deprotection. Self-assembly data is reported for selected compounds to assess their efficacy in surface adhesion.

  DOI：

  10.1021/jo035821b
• 作为产物：
  描述：

  1,12-十二烷二醇 在 sodium hydroxide 、 氢溴酸 、 碳酸氢钠 作用下， 生成 thioacetic acid S-(12-acetylsulfanyldodecyl) ester
  参考文献：
  名称：

  Effect of Bond-Length Alternation in Molecular Wires

  摘要：

  Current-voltage (I-V) characteristics for metal-molecule-metal junctions formed from three classes of molecules measured with a simple crossed-wire molecular electronics test-bed are reported. Junction conductance as a function of molecular structure is consistent with I-V characteristics calculated from extended Hückel theory coupled with a Green's function approach, and can be understood on the basis of bond-length alternation.

  DOI：

  10.1021/ja027090n

文献信息

• Orthogonally Functionalized Oligomers for Controlled Self-Assembly
  作者：Austen K. Flatt、Yuxing Yao、Francisco Maya、James M. Tour

  DOI：10.1021/jo035821b

  日期：2004.3.1

  The synthesis of molecules terminated with complementary thiol-protecting groups is described. The target compounds contain functionalities on one end known to form self-assembled monolayers on metal surfaces while at the other end an intact thioacetate is present whereby self-assembly may again occur after an in situ deprotection. Self-assembly data is reported for selected compounds to assess their efficacy in surface adhesion.
• Effect of Bond-Length Alternation in Molecular Wires
  作者：James G. Kushmerick、David B. Holt、Steven K. Pollack、Mark A. Ratner、John C. Yang、Terence L. Schull、Jawad Naciri、Martin H. Moore、Ranganathan Shashidhar

  DOI：10.1021/ja027090n

  日期：2002.9.1

  Current-voltage (I-V) characteristics for metal-molecule-metal junctions formed from three classes of molecules measured with a simple crossed-wire molecular electronics test-bed are reported. Junction conductance as a function of molecular structure is consistent with I-V characteristics calculated from extended Hückel theory coupled with a Green's function approach, and can be understood on the basis of bond-length alternation.