trans-α-phenyl-β-4-methylthiophenylacrylonitrile | 28149-61-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: trans-α-phenyl-β-4-methylthiophenylacrylonitrile
• 英文别名: 3c-(4-methylsulfanyl-phenyl)-2-phenyl-acrylonitrile；3c-(4-Methylmercapto-phenyl)-2-phenyl-acrylonitril；(Z)-3-(4-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
• CAS: 28149-61-3
• 化学式: C₁₆H₁₃NS
• 分子量: 251.352
• InChiKey: NOEKILUVPUOSFS-RVDMUPIBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.47
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  4-(甲基硫代)苄氯 在 氢氧化钾 、 乌洛托品 、 溶剂黄146 作用下， 生成 trans-α-phenyl-β-4-methylthiophenylacrylonitrile
  参考文献：
  名称：

  THE SYNTHESIS OF SULFUR-CONTAINING ANALOGS OF SYNTHETIC ESTROGENS¹

  摘要：

  DOI：

  10.1021/jo01137a005

文献信息

• Lettre et al., Hoppe-Seyler's Zeitschrift fur Physiologische Chemie, 1952, vol. 289, p. 298,305
  作者：Lettre et al.

  DOI：——

  日期：——
• On the validity of the constants of ionic substituents. Substituent effects on the cyano stretching frequencies and intensities of trans-α-phenyl-β-arylacrylonitriles
  作者：Ivan Binev、Evelina Velcheva、Ivan Juchnovski

  DOI：10.1016/0584-8539(95)01438-z

  日期：1995.10

  Fourier-transform IR frequencies v(C drop N) and integrated intensities A(C drop N) of the cyano groups of a series of trans-alpha-phenyl-beta-arylacrylonitriles (51 compounds) have been measured. Both v(C drop N) and the square roots of A(C drop N) of the neutral m- and p-substituted compounds (34 examples) have been found to correlate satisfactorily with sigma(+) substituent constants, as well as according to the equation of Yukawa-Tsuno. Diortho-substituted compounds deviate strongly from the correlation lines because of the steric ortho-effects mainly. sigma(+) (and other) constants of ionic substituents (seven examples) have proved satisfactorily valid in the series studied. The transmission coefficient of the C=C double bond in the series has been estimated to be 0.7.
• THE SYNTHESIS OF SULFUR-CONTAINING ANALOGS OF SYNTHETIC ESTROGENS¹
  作者：NG. PH. BUU-HOÏ、NG. HOÁN

  DOI：10.1021/jo01137a005

  日期：1952.3