3-(benzylthio)acrylic acid | 13831-01-1

• 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: 3-(benzylthio)acrylic acid
• 英文别名: trans-3-Benzylthioacrylsaeure；trans-β-Benzylmercapto-acrylsaeure；trans-3-benzylsulfanyl-acrylic acid；trans-3-Benzylmercapto-acrylsaeure；2-Propenoic acid, 3-[(phenylmethyl)thio]-, (E)-；(E)-3-benzylsulfanylprop-2-enoic acid
• CAS: 13831-01-1
• 化学式: C₁₀H₁₀O₂S
• 分子量: 194.254
• InChiKey: PILARZPCBNUNMH-VOTSOKGWSA-N

物化性质

• 熔点：
  162-163 °C
• 沸点：
  355.2±35.0 °C(Predicted)
• 密度：
  1.233±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(benzylthio)acrylic acid 在 甲醇 、 palladium on activated charcoal 作用下， 生成 3-(苄硫基)丙酸
  参考文献：
  名称：

  Owen; Sultanbawa, Journal of the Chemical Society, 1949, p. 3112

  摘要：

  DOI：
• 作为产物：
  描述：

  trans-β-Benzylmercapto-acrylsaeure-methylester 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 3-(benzylthio)acrylic acid
  参考文献：
  名称：

  合成替代丁烯内酯

  摘要：

  常见的是第二类典型的Darstellung von Butenoliden des Typs II，第二种是Kondensation的二聚体Verbindungen mitβ-Mercapto-acrylesterngemacht wurden。

  DOI：

  10.1002/hlca.19660490632

文献信息

• Methods related to volatile compounds in genitourinary cancers
  申请人：Lee Wen-Yee

  公开号：US10908162B2

  公开（公告）日：2021-02-02

  Embodiments are directed to methods of identifying a subject having prostate cancer or renal cell carcinoma; or prostate cancer risk assessment of a subject by determining level of at least one volatile organic compound from a sample from the subject where a significantly different level of the at least one volatile organic compound in the sample as compared to the level of the compound in a control sample is indicative of the presence of prostate cancer or renal cell carcinoma or low-risk prostate cancer or high-low prostate cancer in the subject.

  本发明的实施方案涉及识别患有前列腺癌或肾细胞癌的受试者的方法；或通过确定受试者样本中至少一种挥发性有机化合物的水平来评估受试者的前列腺癌风险的方法，其中样本中至少一种挥发性有机化合物的水平与对照样本中该化合物的水平相比存在显著差异，则表明受试者存在前列腺癌或肾细胞癌或低风险前列腺癌或高风险前列腺癌。
• Owen; Somade, Journal of the Chemical Society, 1947, p. 1033
  作者：Owen、Somade

  DOI：——

  日期：——
• A Family of Mycothiol Analogues
  作者：Spencer Knapp、Benjamin Amorelli、Etzer Darout、Christian C. Ventocilla、Lawrence M. Goldman、Richard A. Huhn、Ellen C. Minnihan

  DOI：10.1081/car-200059965

  日期：2005.3

  A thioglycoside aminotriol scaffold has been elaborated by acylation, reductive alkylation, sulfonation, phosphorylation, and other procedures to produce a library of 40 functionalized thioglycosides that superficially resemble the enzyme-binding portions of the Mycobacterium tuberculosis detoxifier mycothiol and its metabolic congeners. To the extent that these analogues mimic the transition states derived from substrates of the mycothiol-associated enzymes, they might prove useful as inhibitors and, ultimately, as drug leads.
• METHODS RELATED TO VOLATILE COMPOUNDS IN GENITOURINARY CANCERS
  申请人：Lee Wen-Yee

  公开号：US20190128890A1

  公开（公告）日：2019-05-02

  Embodiments are directed to methods of identifying a subject having prostate cancer or renal cell carcinoma; or prostate cancer risk assessment of a subject by determining level of at least one volatile organic compound from a sample from the subject where a significantly different level of the at least one volatile organic compound in the sample as compared to the level of the compound in a control sample is indicative of the presence of prostate cancer or renal cell carcinoma or low-risk prostate cancer or high-low prostate cancer in the subject.
• Owen; Sultanbawa, Journal of the Chemical Society, 1949, p. 3112
  作者：Owen、Sultanbawa

  DOI：——

  日期：——