硫代二碳酸 1-乙基 3-异丙基酯 | 67969-80-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代缩醛
• 中文名称: 硫代二碳酸 1-乙基 3-异丙基酯
• 中文别名: 硫代二碳酸1-乙基3-异丙基酯
• 英文名称: S-ethoxycarbonyl O-2-propyl dithiocarbonate
• 英文别名: isopropyl xanthate ethyl formate；ethoxycarbonyl-isopropoxythiocarbonyl-sulfane；Aethoxycarbonyl-isopropoxythiocarbonyl-sulfan；Carbaethoxy-(isopropyloxy-thioformyl)-sulfid；Thiodicarbonic acid ((HO)C(O)SC(S)(OH)), 1-ethyl 3-(1-methylethyl) ester；ethyl propan-2-yloxycarbothioylsulfanylformate
• CAS: 67969-80-6
• 化学式: C₇H₁₂O₃S₂
• 分子量: 208.302
• InChiKey: PMSBCOOHHFLFFZ-UHFFFAOYSA-N

物化性质

• 物理描述：
  Liquid

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 可旋转键数：
  6
• 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：

  硫代二碳酸 1-乙基 3-异丙基酯 、 alkaline earth salt of/the/ methylsulfuric acid 生成 bis(isopropoxythiocarbonyl) sulfide
  参考文献：
  名称：

  Cambron, Canadian Journal of Research, 1930, vol. 2, p. 341,352

  摘要：

  DOI：
• 作为产物：
  描述：

  sodium isopropylxanthate 、 氯甲酸乙酯 在 十六烷基三甲基溴化铵 作用下， 以 N,N-二甲基苯胺 为溶剂， 反应 6.5h， 以97.1%的产率得到硫代二碳酸 1-乙基 3-异丙基酯
  参考文献：
  名称：

  一种黄原酸酯类化合物的制备方法

  摘要：

  本发明公开了一种黄原酸酯类化合物的制备方法，其特征是在相转移催化剂存在下，使黄原酸盐和氯化物在0～60℃下反应，制得高纯度、高收率的黄原酸酯类化合物。与现有方法相比，相转移催化无溶剂(自溶剂)制备黄原酸酯类化合物工艺简单，产品纯度好，收率高，经济环保，适合工业化生产。

  公开号：

  CN111825586B

文献信息

• Conformational and spectroscopic study of xanthogen ethyl formates, ROC(S)SC(O)OCH2CH3. Isolation of CH3CH2OC(O)SH
  作者：Luciana C. Juncal、Melina V. Cozzarín、Rosana M. Romano

  DOI：10.1016/j.saa.2014.12.086

  日期：2015.3

  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.
• Novel symmetrical and mixed carbamoyl and aminopolysulfanes by reactions of (alkoxydichloromethyl)polysulfanyl substrates with N-methylaniline
  作者：Alayne L. Schroll、George Barany

  DOI：10.1021/jo00360a039

  日期：1986.5
• DE638345
  申请人：——

  公开号：——

  公开（公告）日：——
• Cambron, Canadian Journal of Research, 1930, vol. 2, p. 341,352
  作者：Cambron

  DOI：——

  日期：——
• 一种黄原酸酯类化合物的制备方法
  申请人：中南大学

  公开号：CN111825586B

  公开（公告）日：2021-09-14

  本发明公开了一种黄原酸酯类化合物的制备方法，其特征是在相转移催化剂存在下，使黄原酸盐和氯化物在0～60℃下反应，制得高纯度、高收率的黄原酸酯类化合物。与现有方法相比，相转移催化无溶剂(自溶剂)制备黄原酸酯类化合物工艺简单，产品纯度好，收率高，经济环保，适合工业化生产。