1,3-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)benzene | 1096085-81-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1,3-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)benzene
• 英文别名: 1,3-bis(4-(2-pyridyl)pyrimidin-2-ylthiomethyl)benzene；1,3-bis[4-(2-pyridyl)pyrimidinylthiomethyl]benzene
• CAS: 1096085-81-2
• 化学式: C₂₆H₂₀N₆S₂
• 分子量: 480.617
• InChiKey: WVEOKIMXDCQTKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.98
• 重原子数：
  34.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  77.34
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  1,3-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)benzene 、 zinc(II) iodide 以 甲醇 、 氯仿 为溶剂， 以42%的产率得到[Zn2(1,3-bis[4-(2-pyridyl)pyrimidin-2-ylthiomethyl]benzene)I4]
  参考文献：
  名称：

  Metallosupramolecular zinc and cadmium complexes of Bis[4-(2-pyridyl)pyrimidinylthiomethyl]benzenes

  摘要：

  Reactions of L-1 and L-2 (L-1 = 1,4-bis[4-(2-pyridyl)pyrimidinylthiomethyl] benzene; L-2 = 1,3-bis[4-(2-pyridyl)pyrimidinylthiomethyl]benzene) with Cdl(2), Znl(2) and Cd(NO3)(2) led to the formation of two discrete bimetallic complexes and one single-handed helix, respectively. Conformation changes of ligands after interactions with metal salts were found due to the positional isomerism of xylyl groups and the effect of anions. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.03.054
• 作为产物：
  描述：

  4-(2-吡啶)嘧啶-2-硫醇 、 间二溴苄 在 sodium hydroxide 作用下， 以 四氯化碳 、 乙醇 为溶剂， 反应 8.0h， 以74.6%的产率得到1,3-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)benzene
  参考文献：
  名称：

  Metallosupramolecular zinc and cadmium complexes of Bis[4-(2-pyridyl)pyrimidinylthiomethyl]benzenes

  摘要：

  Reactions of L-1 and L-2 (L-1 = 1,4-bis[4-(2-pyridyl)pyrimidinylthiomethyl] benzene; L-2 = 1,3-bis[4-(2-pyridyl)pyrimidinylthiomethyl]benzene) with Cdl(2), Znl(2) and Cd(NO3)(2) led to the formation of two discrete bimetallic complexes and one single-handed helix, respectively. Conformation changes of ligands after interactions with metal salts were found due to the positional isomerism of xylyl groups and the effect of anions. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.03.054

文献信息

• Cleavage of C−S Bonds with the Formation of a Tetranuclear Cu(I) Cluster
  作者：Chunhui Huang、Shaohua Gou、Haibin Zhu、Wei Huang

  DOI：10.1021/ic062059y

  日期：2007.7.1

  The treatment of a ligand, 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol (ClPPT2), with cuprous chloride under a weak base condition led to the formation of a neutral Cu-4(I)-centered cluster [Cu-4(PPT2)(4)], whose X-ray diffraction analysis indicated that C-S bonds of the ligand were cleaved in the course of the reaction. To explain the C-S bond cleavage, a reasonable mechanism has been proposed. In support of it, four additional ligands, 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol (MePPT2), 2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol (MePPT3), 2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol (ClPPT3), and 5-((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-2-hydroxybenzaldehyde (HBPPT2) were further tested to undertake the analogous reaction, and the cleaved products in these experiments were detected by electrospray ionization mass spectrometry techniques to clarify the process.