1-Methyl-1-(2-phenylethyl)thiiran | 114807-01-1

• 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: 1-Methyl-1-(2-phenylethyl)thiiran
• 英文别名: 2-methyl-2-(2-phenylethyl)thiirane；2-methyl-2-phenethylthiirane；2-Methyl-2-(2-phenylethyl)thiirane
• CAS: 114807-01-1
• 化学式: C₁₁H₁₄S
• 分子量: 178.298
• InChiKey: UTVSELRTTWVTSR-UHFFFAOYSA-N

物化性质

• 沸点：
  263.0±9.0 °C(Predicted)
• 密度：
  1.052±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-Methyl-1-(2-phenylethyl)thiiran 在 盐酸 、 甲酸 、 氨 、 双氧水 、 silver nitrate 作用下， 以 甲醇 为溶剂， 反应 47.0h， 生成 1-amino-2-methyl-4-(2-chlorophenyl)butane-2-sulfonic acid
  参考文献：
  名称：

  Comprehensive analysis of pathway or functionally related gene expression in the National Cancer Institute's anticancer screen

  摘要：

  We have analyzed the level of gene coregulation, using gene expression patterns measured across the National Cancer Institute's 60 tumor cell panels (NCI60), in the context of predefined pathways or functional categories annotated by KEGG (Kyoto Encyclopedia of Genes and Genomes), BioCarta, and GO (Gene Ontology). Statistical methods were used to evaluate the level of gene expression coherence (coordinated expression) by comparing intra- and interpathway gene-gene correlations. Our results show that gene expression in pathways, or groups of functionally related genes, has a significantly higher level of coherence than that of a randomly selected set of genes. Transcriptional-level gene regulation appears to be on a "need to be" basis, such that pathways comprising genes encoding closely interacting proteins and pathways responsible for vital cellular processes or processes that are related to growth or proliferation, specifically in cancer cells, such as those engaged in genetic information processing, cell cycle, energy metabolism, and nucleotide metabolism, tend to be more modular (lower degree of gene sharing) and to have genes significantly more coherently expressed than most signaling and regular metabolic pathways. Hierarchical clustering of pathways based on their differential gene expression in the NCI60 further revealed interesting interpathway communications or interactions indicative of a higher level of pathway regulation. The knowledge of the nature of gene expression regulation and biological pathways can be applied to understanding the mechanism by which small drug molecules interfere with biological systems. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.ygeno.2005.11.011
• 作为产物：
  描述：

  2-methyl-2-phenethyloxirane 在 potassium thioacyanate 作用下， 以 水 为溶剂， 反应 24.0h， 以52%的产率得到1-Methyl-1-(2-phenylethyl)thiiran
  参考文献：
  名称：

  噻喃环扩环合成3-酰基-5,6-二氢-1,4-氧杂蒽

  摘要：

  在微波和硫酸铜辅助条件下，通过硫烷和α-重氮-β-1,3-二羰基化合物的反应，已经完成了3-酰基-5,6-二氢-1,4-氧杂蒽的合成。目前的方法提供了一种直接，简单的策略，可以从现成的噻喃类化合物和反式-3-酰基-5,6-二氢-1,4-氧杂蒽酮中高效制备3-酰基-1,4-氧杂蒽酮，这些化合物可用于1， 2-二取代的顺式-硫杂环丁烷。还提出了反应机理。

  DOI：

  10.1016/j.tetlet.2017.03.039

文献信息

• Synthesis of 3-acyl-5,6-dihydro-1,4-oxathiines through ring expansion of thiiranes
  作者：Xingpeng Chen、Jiaxi Xu

  DOI：10.1016/j.tetlet.2017.03.039

  日期：2017.4

  Synthesis of 3-acyl-5,6-dihydro-1,4-oxathiines has been achieved via reactions of thiiranes and α-diazo-β-1,3-dicarbonyl compounds under microwave and copper sulfate-assisted conditions. The current method provides a direct and simple strategy in efficient preparation of 3-acyl-1,4-oxathiines from readily available thiiranes and trans-3-acyl-5,6-dihydro-1,4-oxathiines as stereospecific products for

  在微波和硫酸铜辅助条件下，通过硫烷和α-重氮-β-1,3-二羰基化合物的反应，已经完成了3-酰基-5,6-二氢-1,4-氧杂蒽的合成。目前的方法提供了一种直接，简单的策略，可以从现成的噻喃类化合物和反式-3-酰基-5,6-二氢-1,4-氧杂蒽酮中高效制备3-酰基-1,4-氧杂蒽酮，这些化合物可用于1， 2-二取代的顺式-硫杂环丁烷。还提出了反应机理。
• Sila-Riechstoffe und Riechstoffe-Isostere. 11. Mitt. Vergleich von Carbinolen und Silanolen mit Thiocarbinolen und Silanthiolen
  作者：Ulrich Wannagat、Volker Damrath、Andreas Schliephake、Ulrich Harder

  DOI：10.1007/bf00809228

  日期：——
• Comprehensive analysis of pathway or functionally related gene expression in the National Cancer Institute's anticancer screen
  作者：Ruili Huang、Anders Wallqvist、David G. Covell

  DOI：10.1016/j.ygeno.2005.11.011

  日期：2006.3

  We have analyzed the level of gene coregulation, using gene expression patterns measured across the National Cancer Institute's 60 tumor cell panels (NCI60), in the context of predefined pathways or functional categories annotated by KEGG (Kyoto Encyclopedia of Genes and Genomes), BioCarta, and GO (Gene Ontology). Statistical methods were used to evaluate the level of gene expression coherence (coordinated expression) by comparing intra- and interpathway gene-gene correlations. Our results show that gene expression in pathways, or groups of functionally related genes, has a significantly higher level of coherence than that of a randomly selected set of genes. Transcriptional-level gene regulation appears to be on a "need to be" basis, such that pathways comprising genes encoding closely interacting proteins and pathways responsible for vital cellular processes or processes that are related to growth or proliferation, specifically in cancer cells, such as those engaged in genetic information processing, cell cycle, energy metabolism, and nucleotide metabolism, tend to be more modular (lower degree of gene sharing) and to have genes significantly more coherently expressed than most signaling and regular metabolic pathways. Hierarchical clustering of pathways based on their differential gene expression in the NCI60 further revealed interesting interpathway communications or interactions indicative of a higher level of pathway regulation. The knowledge of the nature of gene expression regulation and biological pathways can be applied to understanding the mechanism by which small drug molecules interfere with biological systems. (c) 2005 Elsevier Inc. All rights reserved.
• Facile synthesis of thietanes via ring expansion of thiiranes
  作者：Jun Dong、Jiaxi Xu

  DOI：10.1039/c6ob02387h

  日期：——

  Thietanes are pharmaceutically important cores of some biological compounds and intermediates of organic synthesis. Various thietanes were prepared from thiiranes via ring expansion through a reaction with trimethyloxosulfonium iodide in the presence of sodium hydride. The reaction process is a nucleophilic ring-opening reaction of thiiranes with dimethyloxosulfonium methylide, generated from trimethyloxosulfonium

  硫杂环丁烷是某些生物化合物和有机合成中间体的药学上重要的核心。在氢化钠的存在下，通过与三甲基氧through碘化物的反应，通过环扩张从硫烷制备各种硫杂环丁烷。该反应过程是由三甲基氧ulf碘化物和氢化钠产生的硫烷与二甲基氧os甲基亚砜的亲核开环反应，随后是硫醇盐的分子内置换（环化）反应生成二甲基氧os部分。当前的方法提供了一种从容易获得的硫烷有效制备硫杂环丁烷的新策略。