9,9-dimethyl-4,5-bis(methylsulfanyl)xanthene | 405510-73-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 9,9-dimethyl-4,5-bis(methylsulfanyl)xanthene
• CAS: 405510-73-8
• 化学式: C₁₇H₁₈OS₂
• 分子量: 302.461
• InChiKey: CPRMXWDSROOZEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.56
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  [Pd(η3-1,1-Me2allyl)(μ-Cl)]2 、 9,9-dimethyl-4,5-bis(methylsulfanyl)xanthene 、 silver trifluoromethanesulfonate 以 二氯甲烷 为溶剂， 生成 [(C13H6O(CH3)2(SCH3)2)Pd(η(3)-3-methyl-butenyl)][SO3CF3]
  参考文献：
  名称：

  The effect of ligand donor atoms on the regioselectivity in the palladium catalyzed allylic alkylation

  摘要：

  The regioselectivity of the palladium catalyzed allylic alkylation was studied systematically using bidentate ligands based on a xanthene backbone, bearing different donor atoms. The nature of the ligand donor atoms has a pronounced influence on the regioselectivity of the reaction. The results can be explained by a mechanism that distinguishes two 'stages' in the alkylation reaction. Ligands bearing strong pi-acceptor donor atoms induce the formation of branched products (60% for the P-P derivative), whereas the use of ligands with weak pi-acceptor donor atoms mainly yields linear products ( > 99% for the N-N derivative). (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00694-6