4,4'-bis(1H-5-methylpyrimidin-2-on-4-yl)-disulphide | 1258866-01-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4,4'-bis(1H-5-methylpyrimidin-2-on-4-yl)-disulphide
• CAS: 1258866-01-1
• 化学式: C₁₀H₁₀N₄O₂S₂
• 分子量: 282.347
• InChiKey: ZLHDHZSQKROFOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.27
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  91.5
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4-硫代胸腺嘧啶 在 高氯酸 作用下， 以 水 为溶剂， 生成 4,4'-bis(1H-5-methylpyrimidin-2-on-4-yl)-disulphide
  参考文献：
  名称：

  Potential dependent adsorption behaviour of thiothymine derivatives on the Au(111) electrode

  摘要：

  The adsorption behaviour of 2-thiothymine and 4-thiothymine on a Au(1 1 1) single crystal electrode has been studied using cyclic voltammetry and X-ray photo electron spectroscopy For both thio derivatives the adsorption region is restricted due to the onset of reversible oxidization to 2 2'-bis(1H-5-methylpyrimidin-4-one-2-yl)-disulphide or 4 4'-bis(1H-5-methylpyrimidin-2-one-4-yl)-disulphide at anodic potentials Two different orientations of adsorbed 2-thiothymine have been observed Between -350 my and -700 mV versus Ag/Ag+ the molecule is solely chemisorbed via its sulphur atom and adopts an upright orientation towards the surface However at more negative potentials 2-thiothymine is reoriented into a slightly tilted position interacting via its S N and O atoms with the surface In contrast 4-thiothymine exhibits only one adsorption geometry Between -300 mV and -700 mV versus Ag/Ag+ it is chemisorbed via sulphur and nitrogen adopting a slightly tilted position At -950 mV versus Ag/Ag+ 4-thiothymine is irreversibly reduced The sulphur substituent is eliminated and covers the substrate (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.electacta.2010.01.110