5-(5'methyl-5'-propyl-2'-thiono-2',1',3'-dioxaphosphinane-2'-thiolato)-1,3,6-trithia-2-stibocane | 1371537-03-9

• 分子结构分类: 有机化合物 - 有机磷化合物 - 有机硫代磷化合物
• 英文名称: 5-(5'methyl-5'-propyl-2'-thiono-2',1',3'-dioxaphosphinane-2'-thiolato)-1,3,6-trithia-2-stibocane
• CAS: 1371537-03-9
• 化学式: C₁₁H₂₂O₂PS₅Sb
• 分子量: 499.348
• InChiKey: JPWHJJUXAGLCCR-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  3.04
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-Chloro-1,3,6,2-trithiastibocane 、 Na[S2P(OCH2)2CMe,nPr] 以 乙醇 为溶剂， 以48%的产率得到5-(5'methyl-5'-propyl-2'-thiono-2',1',3'-dioxaphosphinane-2'-thiolato)-1,3,6-trithia-2-stibocane
  参考文献：
  名称：

  Synthesis, structure and characterization of new stibocanes substituted with dithiophosphate ligands

  摘要：

  Four new stibocanes substituted with cyclic dithiophosphate ligands O(CH2CH2S)(2)SbS2P(OCH2)(2)CEt2 (1), O(CH2CH2S)(2)SbS2P(OCH2)(2)C(Me)Pr (2), S(CH2CH2S)(2)SbS2P(OCH2)(2)CEt2 (3) and S(CH2CH2S)(2)SbS2P(OCH2)(2) C(Me)Pr (4) were prepared from the corresponding chloro oxa- and thia-stibocanes and the sodium salt of the dithiophosphoric acids 5,5-diethyl-(2-mercapto-2-thiono-1,3,2-dioxaphosphinane) and 5-methyl-5-propyl-(2-mercapto-2-thiono-1,3,2-dioxaphosphinane) in ethanol. The compounds obtained were characterized by IR, EI-MS and multinuclear NMR (H-1, C-13, P-31) spectroscopies. The single-crystal structures of 1 and 2 were determined which show the presence of three types of secondary bonding: i.e. strong Sb---O transannular interactions of 2.607(4) and 2.600(4) angstrom, respectively, anisobidentate coordination of the ligand (exocyclic chelation) average Sb---S distance 3.355 angstrom and intermolecular interactions that lead to supramolecular associations. The coordination geometry around antimony atom in both 1 and 2 can be described as Psi tricapped trigonal bipyramidal AB(4)CD(2)E. The eight membered ring presents a boat-chair conformation in both compounds and the 1,3,2-dioxaphosphinane ring has the chair conformation, with the stibocane in the axial position. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.02.001