| 871116-49-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• CAS: 871116-49-3
• 化学式: C₃₁H₂₄O₄S₂
• 分子量: 524.661
• InChiKey: RJBVLFYVIBCWKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  87.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  、 trimethoxonium tetrafluoroborate 在 2,6-二叔丁基吡啶 作用下， 以 氘代氯仿 为溶剂， 反应 22.0h， 生成
  参考文献：
  名称：

  Synthesis and Structure of a Hexacoordinate Carbon Compound

  摘要：

  In an exploration of six coordination and hypervalence in carbon compounds, steric constraints have been employed to bring four ether O atoms in close proximity to an allenic carbon atom. The dimethylated dication 2 is confirmed to have hexacoordinate carbon by experimental charge density analysis and DFT calculations and is arguably hypervalent.

  DOI：

  10.1021/ja710423d
• 作为产物：
  描述：

  1,8-dimethoxythioxanthone 在 盐酸 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 四氢呋喃 、 乙腈 、 苯 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Synthesis and Structure of 1,8-Dimethoxy-10-methyl-9-methylene-9H-thioxanthenium Salt—Possibility of Hypervalent Bonding Through O─C─O (?)

  摘要：

  1.8-dimethoxy-10-methylene-9H-thioxanthenium salt (4) was prepared and the structure was determined by X-ray analysis to show the bond length between O-C is 2.80 A. This is too long to effect a hypervalent bonding. Bis[(1.8-dimethoxy) thioxanthylidene]allene (5) was prepared to be a symmetric compound in solution. Methylation of 5 with Meerwein reagent afforded S-monomethylated product (6) in solution and 6 gradually decomposed to C (or S)-monoprotonated allene (7), which was separately prepared as stable compound.

  DOI：

  10.1080/10426500590912295

文献信息

• Synthesis and Structure of 1,8-Dimethoxy-10-methyl-9-methylene-9H-thioxanthenium Salt—Possibility of Hypervalent Bonding Through O─C─O (?)
  作者：Daisuke Kinoshita、Youhei Kimura、Masaru Tada、Kin-ya Akiba

  DOI：10.1080/10426500590912295

  日期：2005.3.2

  1.8-dimethoxy-10-methylene-9H-thioxanthenium salt (4) was prepared and the structure was determined by X-ray analysis to show the bond length between O-C is 2.80 A. This is too long to effect a hypervalent bonding. Bis[(1.8-dimethoxy) thioxanthylidene]allene (5) was prepared to be a symmetric compound in solution. Methylation of 5 with Meerwein reagent afforded S-monomethylated product (6) in solution and 6 gradually decomposed to C (or S)-monoprotonated allene (7), which was separately prepared as stable compound.
• Synthesis and Structure of a Hexacoordinate Carbon Compound
  作者：Torahiko Yamaguchi、Yohsuke Yamamoto、Daisuke Kinoshita、Kin-ya Akiba、Yun Zhang、Christopher A. Reed、Daisuke Hashizume、Fujiko Iwasaki

  DOI：10.1021/ja710423d

  日期：2008.6.1

  In an exploration of six coordination and hypervalence in carbon compounds, steric constraints have been employed to bring four ether O atoms in close proximity to an allenic carbon atom. The dimethylated dication 2 is confirmed to have hexacoordinate carbon by experimental charge density analysis and DFT calculations and is arguably hypervalent.