8,8A-dihydro-7H-isothiochroman-6-one | 63045-20-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烷
• 英文名称: 8,8A-dihydro-7H-isothiochroman-6-one
• 英文别名: 8,8A-dihydro-7H-isothiochroman-6-on；1,3,4,7,8,8a-Hexahydroisothiochromen-6-one
• CAS: 63045-20-5
• 化学式: C₉H₁₂OS
• 分子量: 168.26
• InChiKey: WDOXUPRUMVELAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  8,8A-dihydro-7H-isothiochroman-6-one 在 sodium dithionite 、 Aliquat 、 碳酸氢钠 作用下， 以 水 为溶剂， 生成 (4aS,8aR)-Octahydro-isothiochromen-6-one
  参考文献：
  名称：

  A Spectroscopic Study of Solvent Reorganization Energy:  Dependence on Temperature, Charge Transfer Distance, and the Type of Solute−Solvent Interactions

  摘要：

  The dependence of the free energy gap, Delta G(S-0 --> CT), and of the solvent reorganization energy, lambda(S), on solvent, donor/acceptor separation, and temperature are determined from analyses of the intramolecular charge transfer absorption and emission bands from 1 and 2. The following trends are observed: (a) for either probe molecule, differences in the CT state energies among the various solvents are attended by nearly identical magnitude (but opposite sign) differences in the solvent reorganization energies. This correlation is observed for solvents in which the most significant electrostatic moment is a dipole or a quadrupole. (b) Solvents with nearly zero dipole moments but large quadrupole moments (8-11 D-Angstrom) solvate the CT state as effectively as moderately dipolar solvents (mu approximate to 1-2 D). (c) Larger charge separation distances produce larger solvent reorganization energies in the nonalkane solvents. The ratios of the solvent reorganization energies lambda(S)(2)/lambda(S)(1) are roughly the same in the dipolar and quadrupolar solvents. (d) Changes in both Delta G and lambda(S) upon increasing the temperature are consistent with a decrease in the solvent polarity. The absolute values of the temperature derivatives lie between 0.5 and 2.0 meV/K. In contrast to the correlated variation of Delta G(S-0 CT) and lambda(S) from solvent to solvent (i.e., Delta G(solvent A) - Delta G(solvent B) approximate to -(lambda(S,solvent A) - lambda(S,solvent B)), the ratio (partial derivative lambda(S)/partial derivative T)/(partial derivative Delta G/partial derivative T) similar to -(0.7 - 0.9). A simple continuum model, using dielectric constant data, is unable to reproduce the solvent and temperature dependence of Delta G(S-0 --> CT) and lambda(S). A more detailed molecular model produces reasonable estimates of these two quantities across a wide range of solvents at 300 K but overestimates their temperature variation.

  DOI：

  10.1021/jp993667k
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 溶剂黄146 作用下， 生成 8,8A-dihydro-7H-isothiochroman-6-one
  参考文献：
  名称：

  Georgian, Chemistry and industry, 1057 1480

  摘要：

  DOI：

文献信息

• Georgian, Chemistry and industry, 1957, p. 1480
  作者：Georgian

  DOI：——

  日期：——