| 1356967-07-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• CAS: 1356967-07-1
• 化学式: C₂₈H₂₄S₆Sn
• 分子量: 671.605
• InChiKey: HUHDORTVMDPRDD-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  7.48
• 重原子数：
  35.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  四氯化锡 、 [2-(2-Mercaptomethyl-phenylsulfanyl)-phenyl]-methanethiol 在 1,4-diazabicyclo-[2.2.2]-octane (DABCO) 作用下， 以 氯仿 为溶剂， 以35%的产率得到
  参考文献：
  名称：

  Study on the intramolecular transannular chalcogen–tin interactions in dithiastannecine compounds

  摘要：

  Dithiastannecine compounds of the type [{D(C6H4CH2S)(2)}(SnRR2)-R-1] with different donor atoms D were prepared, where D = O and R-1 = R-2 = Ph (4a); R-1 = Ph, R-2 = Cl (5a); R-1 = n-Bu, R-2 = Cl (6a); D = S and R-1 = R-2 = Ph (4b): R-1 = Ph, R-2 = Cl (5b); R-1 = n-Bu, R-2 = Cl (6b). The molecular structures of the monochloro compounds 5a, 51). 6a, and 6b were established by single-crystal X-ray diffraction and exhibit trigonal bipyramidal geometry at the tin atom with different degrees of distortion being due a D center dot center dot center dot Sn interaction. The Spiro compounds [{D(C6H4CH2S)(2)}(2)Sn] with D = O (7a) and D = S (7b) were also synthesized and structurally characterized; the molecular structure of 7a showed the tin atom with a bicapped tetrahedral geometry. The behavior of all tin compounds in solution was investigated by NMR spectroscopy revealing that the D center dot center dot center dot Sn interaction in solution was practically absent on the basis of the NMR chemical shifts values. DFT calculations with ADF package using VWN/QZ4P were carried out for the 6a and 6b compounds and showed that, in the topological analysis, bond critical points are present along the D center dot center dot center dot Sn direction. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.11.053