Ethyl propoxycarbothioylsulfanylformate | 129196-38-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代缩醛
• 英文名称: Ethyl propoxycarbothioylsulfanylformate
• CAS: 129196-38-9
• 化学式: C₇H₁₂O₃S₂
• 分子量: 208.302
• InChiKey: IKWXDAMKGGOKOF-UHFFFAOYSA-N

物化性质

• 沸点：
  106-112 °C(Press: 1.1-1.2 Torr)
• 密度：
  1.204±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  92.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  噻吩胺 、 Ethyl propoxycarbothioylsulfanylformate 以 乙醚 为溶剂， 生成 thiophen-2-yl-thiocarbamic acid O-propyl ester
  参考文献：
  名称：

  Martin, Arnim A.; Zeuner, Frank; Barnikow, Guenter, Zeitschrift fur Chemie, 1990, vol. 30, # 3, p. 90 - 91

  摘要：

  DOI：
• 作为产物：
  描述：

  氯甲酸乙酯 、 丙黄原酸钾 以 乙醚 为溶剂， 反应 5.0h， 生成 Ethyl propoxycarbothioylsulfanylformate
  参考文献：
  名称：

  Conformational and spectroscopic study of xanthogen ethyl formates, ROC(S)SC(O)OCH2CH3. Isolation of CH3CH2OC(O)SH

  摘要：

  ROC(S)SC(O)OCH2CH3, with R = CH3-, (CH3)(2)CH- and CH3(CH2)(2)-, were obtained through the reaction between potassium xanthate salts, ROC(S)SK, and ethyl chloroformate, ClC(O)OCH2CH3. The liquid compounds were identified and characterized by H-1 and C-13 NMR and mass spectrometry. The conformations adopted by the molecules were studied by DFT methods. 6 conformers were theoretically predicted for R = CH3- and (CH3)(2)CH-, while the conformational flexibility of the n-propyl substituent increases the total number of feasible rotamers to 21. For the three molecules, the conformers can be associated in 3 groups, being the most stable the AS forms - the C=S double bond anti (A) with respect to the C-S single bond and the S-C single bond syn (S) with respect to the C=O double bond - followed by AA and SS conformers. The vibrational spectra were interpreted in terms of the predicted conformational equilibrium, presenting the v(C=O) spectral region signals corresponding to the three groups of conformers. A moderated pre-resonance Raman enhancement of the v(C=S) vibrational mode of CH3(CH2)(2)OC(S)SC(O)OCH2CH3 was detected, when the excitation radiation approaches the energy of a n -> pi* electronic transition associated with the C=S chromophore. UV-visible spectra in different solvents were measured and interpreted in terms of TD-DFT calculations. The unknown molecule CH3CH2OC(O)SH was isolated by the UV-visible photolysis of CH3OC(S)SC(O)OCH2CH3 isolated in Ar matrix, and also obtained as a side-product of the reaction between potassium xanthate salts, ROC(S)SK, and ethyl chloroformate, ClC(O)OCH2CH3. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.12.086

文献信息

• MARTIN, ARNIM A.;ZEUNER, FRANK;BARNIKOW, GUNTER, Z. CHEM., 30,(1990) N, C. 90-91
  作者：MARTIN, ARNIM A.、ZEUNER, FRANK、BARNIKOW, GUNTER

  DOI：——

  日期：——