1-(2-hydroxy-3-iodo-5-methylphenyl)-1-oxobutan-2-yl-morpholine-4-carbodithioate | 1186304-81-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-hydroxy-3-iodo-5-methylphenyl)-1-oxobutan-2-yl-morpholine-4-carbodithioate
• CAS: 1186304-81-3
• 化学式: C₁₆H₂₀INO₃S₂
• 分子量: 465.376
• InChiKey: HBWCXUIUOBWZBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.62
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  49.77
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(2-hydroxy-3-iodo-5-methylphenyl)-1-oxobutan-2-yl-morpholine-4-carbodithioate 在 甲烷磺酸 、 四磷十氧化物 、 高氯酸 作用下， 以 水 为溶剂， 反应 0.5h， 以94%的产率得到4-ethyl-5-(2-hydroxy-3-iodo-5-methylphenyl)-2-(morpholin-4-yl)-1,3-dithiol-2-ylium perchlorate
  参考文献：
  名称：

  Solvatochromism of mesoionic iodo(1,3-dithiol-2-ylium-4-yl)phenolates

  摘要：

  Novel mesoionic phenolates were synthesized via 4-hydroxyaryl-1,3-dithiolium salts and characterized spectroscopically by UV-Vis. The batho-chromic effect induced by iodine substituents was investigated for several solvents. A negative solvatochromism was recorded for the intramolecular charge transfer absorption band.

  DOI：

  10.1007/s00706-008-0944-y
• 作为产物：
  描述：

  sodium N-morpholinocarbamodithioate 、 2-bromo-1-(2-hydroxy-3-iodo-5-methylphenyl)butan-1-one 以 水 、 丙酮 为溶剂， 反应 0.17h， 以70%的产率得到1-(2-hydroxy-3-iodo-5-methylphenyl)-1-oxobutan-2-yl-morpholine-4-carbodithioate
  参考文献：
  名称：

  Solvatochromism of mesoionic iodo(1,3-dithiol-2-ylium-4-yl)phenolates

  摘要：

  Novel mesoionic phenolates were synthesized via 4-hydroxyaryl-1,3-dithiolium salts and characterized spectroscopically by UV-Vis. The batho-chromic effect induced by iodine substituents was investigated for several solvents. A negative solvatochromism was recorded for the intramolecular charge transfer absorption band.

  DOI：

  10.1007/s00706-008-0944-y