O-ethyl α,α-di-tert-butylthioacetate | 16797-70-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硫代羧酸及其衍生物
• 英文名称: O-ethyl α,α-di-tert-butylthioacetate
• 英文别名: O-Aethyl-di-tert.-butyl-thioacetat；O-ethyl 2-tert-butyl-3,3-dimethylbutanethioate
• CAS: 16797-70-9
• 化学式: C₁₂H₂₄OS
• 分子量: 216.388
• InChiKey: ITYADXYRCZGJKX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  41.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-叔丁基-3,3-二甲基丁酰氯 在 吡啶 、 盐酸 、 tetraphosphorus decasulfide 作用下， 生成 O-ethyl α,α-di-tert-butylthioacetate
  参考文献：
  名称：

  Di-tert-butylthioketene

  摘要：

  DOI：

  10.1021/jo01271a027

文献信息

• Photochemical behavior of thioketenes in solution: reaction from S2
  作者：Sharat Singh、Hildegard Nimmesgern、Ernst Schaumann、Vaidhyanathan Ramamurthy

  DOI：10.1021/jo00224a029

  日期：1985.11
• The shielding of H-α in the stabilized rotameric forms of α,α-di-tert-butylthioacetic esters. The electric and magnetic anisotropic effects of the thione group
  作者：S. N. Balasubrahmanyam、S. Narasimha Bharathi、G. Usha

  DOI：10.1002/omr.1270210805

  日期：1983.8

  AbstractThe currently accepted geometry of carbonyl magnetic anisotropic effects, if regarded as extendable to the thione group, imply that the more deshielded of the two H‐α lines in the 1H NMR spectra of α,α‐di‐tert‐butylthioacetic esters should be assigned to the ‘180° form’ in which CS is antiperiplanar to C‐αH. CNDO results, however, indicate the opposite; the line should be assigned to the ‘O° form,’ in which CS eclipses C‐αH, if the predicted considerable increase in 1s density at H‐α on going from the 0° form to the 180° form is taken into account. A change in 1s density at H‐α as a result of increased branching of alkylation at C‐α is also found. These specific effects must be taken into account when discussing the anisotropic effects of CO or CS on H‐α shifts.
• SINGH, S.;RAMAMURTHY, V., J. ORG. CHEM., 1984, 49, N 2, 393-395
  作者：SINGH, S.、RAMAMURTHY, V.

  DOI：——

  日期：——
• SINGH, SHARAT;NIMMESGERN, H.;SCHAUMANN, E.;RAMAMURTHY, VAIDHYANATHAN, J. ORG. CHEM., 1985, 50, N 24, 4799-4805
  作者：SINGH, SHARAT、NIMMESGERN, H.、SCHAUMANN, E.、RAMAMURTHY, VAIDHYANATHAN

  DOI：——

  日期：——