α-Phenyl-β-propiothiolacton | 90887-41-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: α-Phenyl-β-propiothiolacton
• 英文别名: 3-Phenylthietan-2-one
• CAS: 90887-41-5
• 化学式: C₉H₈OS
• 分子量: 164.228
• InChiKey: PMHLOOWHJQVSNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-苯基丙烯酸 在 硫酸 、 三乙胺 、 氯甲酸甲酯 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 23.0h， 生成 α-Phenyl-β-propiothiolacton
  参考文献：
  名称：

  Downfield chemical shifts at ?-protons and carbons of ?-propiothiolactones

  摘要：

  Both the alpha-protons and carbons of beta-propiothiolactones exhibit atypical downfield chemical shifts. The alpha-protons of beta-propiothioiactones with no heteroatom at the alpha-position appear at 3.53-5.35 ppm, whereas the alpha-carbons appear at 56.9-86.2 ppm. The major cause of the unexpected deshielding effect was rationalized by assuming a through-space interaction between the occupied orbital of the alpha-carbon and the vacant orbital of sulfur, Copyright (C) 2000 John Wiley & Sons, Ltd.

  DOI：

  10.1002/1097-458x(200006)38:6<468::aid-mrc675>3.0.co;2-f

文献信息

• Downfield chemical shifts at ?-protons and carbons of ?-propiothiolactones
  作者：Hee Bong Lee、Hyung-Yeon Park、Bon-Su Lee、Young Gyu Kim

  DOI：10.1002/1097-458x(200006)38:6<468::aid-mrc675>3.0.co;2-f

  日期：2000.6

  Both the alpha-protons and carbons of beta-propiothiolactones exhibit atypical downfield chemical shifts. The alpha-protons of beta-propiothioiactones with no heteroatom at the alpha-position appear at 3.53-5.35 ppm, whereas the alpha-carbons appear at 56.9-86.2 ppm. The major cause of the unexpected deshielding effect was rationalized by assuming a through-space interaction between the occupied orbital of the alpha-carbon and the vacant orbital of sulfur, Copyright (C) 2000 John Wiley & Sons, Ltd.