1-[(2-methylpropyl)sulfanyl]butane-1,3-dione | 20383-00-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 1-[(2-methylpropyl)sulfanyl]butane-1,3-dione
• 英文别名: β-Keto-thiobuttersaeure-S-isobutylester；S-(2-methylpropyl) 3-oxobutanethioate
• CAS: 20383-00-0
• 化学式: C₈H₁₄O₂S
• 分子量: 174.264
• InChiKey: PHUFMLSEBDJXTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.88
• 重原子数：
  11.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-[(2-methylpropyl)sulfanyl]butane-1,3-dione 在 盐酸 、 硫化氢 作用下， 以 乙腈 为溶剂， 生成 β-Thioketo-thiobuttersaeure-S-isobutyl-ester
  参考文献：
  名称：

  Studies on enethiols—III

  摘要：

  DOI：

  10.1016/s0040-4020(01)96327-6
• 作为产物：
  描述：

  双乙烯酮 、 异丁硫醇 在 sodium acetate 作用下， 生成 1-[(2-methylpropyl)sulfanyl]butane-1,3-dione
  参考文献：
  名称：

  Studies on enethiols—III

  摘要：

  DOI：

  10.1016/s0040-4020(01)96327-6

文献信息

• Visible-light-promoted aerobic metal-free aminothiocyanation of activated ketones
  作者：Pan-Feng Yuan、Qing-Bao Zhang、Xiao-Ling Jin、Wen-Long Lei、Li-Zhu Wu、Qiang Liu

  DOI：10.1039/c8gc02720j

  日期：——

  A direct, redox-neutral, highly atom-economical and metal-free aerobic method for the synthesis of multi-substituted olefins via simply coupling ammonium thiocyanate with activated ketones is described. A series of multi-substituted olefins could be easily and efficiently obtained in excellent yields by using low-toxicity and inexpensive ammonium thiocyanate as an amine and thiocyanate source, and

  描述了一种直接的，氧化还原中性的，高度原子经济的，无金属的好氧方法，该方法通过简单地将硫氰酸铵与活化的酮偶联来合成多取代的烯烃。通过使用低毒性和廉价的硫氰酸铵作为胺和硫氰酸酯源，可以轻松高效地以优异的收率获得一系列多取代烯烃。水是唯一的副产物。
• 一种制备3-胺基-2-硫氰基-α,β-不饱和化合 物的方法
  申请人：兰州大学

  公开号：CN109232340B

  公开（公告）日：2020-11-06

  本发明公开制备3‑胺基‑2‑硫氰基‑α,β‑不饱和化合物的方法。本发明所述制备方法是将活化的酮、硫氰酸铵和染料荧光素分别加入溶剂乙腈中，在温度为25℃的条件下以可见光进行驱动反应6～12h后将反应液旋干得到浓缩物，浓缩物经硅胶柱层析得到目标化合物。本发明的方法具有不使用额外的氧化剂、制备成本低廉、无有毒副产物排放的优点，符合绿色化工发展的要求。
• Determination of tautomeric phenotypes of β-thioxo esters and characterization of the tautomeric enethiolic constituents by means of13C NMR spectroscopy
  作者：F. Duus、P. E. Hansen

  DOI：10.1002/mrc.1270220105

  日期：1984.1

  AbstractThe 13C NMR spectra of 28 enethiolizable β‐thioxo esters and 6 enethiolizable β‐thioxo thioloesters have been recorded in order to establish the tautomeric phenotypes of these compounds. All compounds investigated are essentially enethiolic. The carbonyl‐conjugated (Z)‐enethiol form is the exclusive or predominant tautomer of open‐chain β‐thioxo esters and thioloesters, thioacylmalonates and medium‐sized 2‐alkoxycarbonylcycloalkanethiones. The carbonyl‐conjugated (E)‐enethiol form is identifiable for open‐chain α‐unsubstituted β‐thioxo esters and thioloesters, and abundant for open‐chain α‐substituted β‐thioxo esters. Non‐conjugated enethiol forms [i.e. (Z)‐ and (E)‐isomeric β,γ‐unsaturated β‐mercapto esters] are abundant tautomeric constituents of ω‐substituted and higher 2‐alkoxycarbonylcycloalkanethiones. The chemical shifts of the carbon atoms directly involved in the tautomeric change have been rationalized in terms of substituent screening contributions. Deuterium isotope effects on the central carbon atoms of selected deuterio‐enethiolic compounds have been measured in order to depict the ester group rotamerism in CO‐conjugated (Z)‐enethiols. The abundance of the CO‐conjugated (E)‐enethiols, as well as the preferred population of the non‐conjugated (Z)‐enethiol form relative to the non‐conjugated (E)‐enethiol form, is rationalized in terms of the occurrence of a no‐bond interaction between the lone‐pair electrons of the enethiolic sulphur atom and the ‘chelating’ methylene hydrogen atoms of cis‐alkyl groups.
• BROOKS D. W.; KELLOGG R. P.; COOPER C. S., J. ORG. CHEM., 52,(1987) N 2, 192-196
  作者：BROOKS D. W.、 KELLOGG R. P.、 COOPER C. S.

  DOI：——

  日期：——