3-methyl-3-phenyl-3-silathiane | 1220533-33-4

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: 3-methyl-3-phenyl-3-silathiane
• 英文别名: 3-methyl-3-phenyl-3-sila-1-thiacyclohexane；3-methyl-3-phenyl-1-thia-3-silacyclohexane；3-Methyl-3-phenyl-3-silathiane；3-methyl-3-phenyl-1,3-thiasilinane
• CAS: 1220533-33-4
• 化学式: C₁₁H₁₆SSi
• 分子量: 208.4
• InChiKey: PPKRXEGDPWDZPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-methyl-3-phenyl-3-silathiane 在 boron trifluoride diacetate 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 以35%的产率得到3-fluoro-3-methyl-3-sila-1-thiacyclohexane
  参考文献：
  名称：

  Preparation of sila-functional 3-sila-1-thiacyclohexanes

  摘要：

  First sila-functional heterocycles 7 and 9 with Si and S atoms in 1,3-position bearing the reactive X group at silicon (X = i-PrO, F) were readily prepared from the corresponding phenyl-protected cycle 6 in good yields via Ph-Si bond cleavage by electrophilic reagents. Treatment of i-propoxy derivative 7 with LiAlH(4) gave heterocycle 8 with Si-H bond. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.11.038
• 作为产物：
  描述：

  3-[(chloromethyl)methylphenylsilyl]propylthioacetate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以74%的产率得到3-methyl-3-phenyl-3-silathiane
  参考文献：
  名称：

  Preparation of sila-functional 3-sila-1-thiacyclohexanes

  摘要：

  First sila-functional heterocycles 7 and 9 with Si and S atoms in 1,3-position bearing the reactive X group at silicon (X = i-PrO, F) were readily prepared from the corresponding phenyl-protected cycle 6 in good yields via Ph-Si bond cleavage by electrophilic reagents. Treatment of i-propoxy derivative 7 with LiAlH(4) gave heterocycle 8 with Si-H bond. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.11.038

文献信息

• Molecular structure and conformational analysis of 3-methyl-3-silathiane by gas phase electron diffraction, FTIR spectroscopy and quantum chemical calculations
  作者：Sergey A. Shlykov、Dmitriy Yu. Osadchiy、Nina N. Chipanina、Larisa P. Oznobikhina、Bagrat A. Shainyan

  DOI：10.1016/j.molstruc.2015.08.005

  日期：2015.11

  Abstract Molecular structure and conformational behavior of 3-methyl-3-silathiane 1 was studied by gas phase electron diffraction, FTIR and theoretical calculations (DFT, MP2). Two conformers, 1-ax and 1-eq , were located on the potential energy surface. GED, FTIR and Raman spectroscopic measurements in the gas phase and in heptane solution, as well as the MP2/cc-pVTZ calculations give nearly the same

  摘要 通过气相电子衍射、FTIR 和理论计算(DFT, MP2) 研究了3-methyl-3-silathiane 1 的分子结构和构象行为。两个构象异构体 1-ax 和 1-eq 位于势能面上。气相和庚烷溶液中的 GED、FTIR 和拉曼光谱测量以及 MP2/cc-pVTZ 计算给出了几乎相同的构象异构体 1-ax:1-eq 的比率。3:2。通过 MP2/6-311G** 级别的理论计算可以很好地预测 GED 实验几何和振动参数 1。FTIR 光谱的结果表明 1-eq 构象异构体的数量随着温度的降低或进入极性介质而增加。