2,6-Di-tert-butyl-4-isothiocyanato-phenol

• 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: 2,6-Di-tert-butyl-4-isothiocyanato-phenol
• 英文别名: 2,6-Ditert-butyl-4-isothiocyanatophenol
• 化学式: C₁₅H₂₁NOS
• 分子量: 263.404
• InChiKey: OUBVUBJIVPTRLO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  64.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ethyl N-(4H-1,2,4-triazol-3-yl)acetimidate 、 2,6-Di-tert-butyl-4-isothiocyanato-phenol 以 甲苯 为溶剂， 反应 36.0h， 以52%的产率得到6-(3,5-di-tert-butyl-4-hydroxyphenyl)-7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5(6H)-thione
  参考文献：
  名称：

  Novel 6-aryl-7-alkyl/aryl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5(6H)-thiones, processes for their preparation, characterization and evaluation of their in vitro antioxidant activity

  摘要：

  摘要：通过N-三唑基咪唑酯（1）与三种不同的异硫氰酸酯衍生物（RNCS）在回流甲苯中反应，合成了九种新的6-芳基-7-烷基/芳基-[1,2,4]三唑并[4,3-a][1,3,5]三嗪-5（6H）-硫酮（2a-i）。通过1H-NMR、13C-NMR、FT-IR、元素分析和质谱分析确认了最终杂环化合物的结构。使用DPPH（2,2'-二苯基-1-苯肼）和FRAP（铁还原/抗氧化能力）方法对目标化合物（2a-i）进行了体外抗氧化活性筛选。结果表明，一些三唑并三嗪-5-(6H)硫酮表现出从中等到高的抗氧化活性。获得的发现表明，三唑并三嗪-5-(6H)硫酮（2g、2h和2i）在所有化合物中具有优越性。显然，结构中羟基的存在对抗氧化性质至关重要，并应在进一步设计具有潜在抗氧化性质的结构时予以考虑。 关键词：咪唑酯，异硫氰酸酯，抗氧化剂，三唑，DPPH，FRAP 《埃塞俄比亚化学学会志》2021年第35卷第3期，565-572页。DOI：https://dx.doi.org/10.4314/bcse.v35i3.8

  DOI：

  10.4314/bcse.v35i3.8

文献信息

• Compositions and methods for treating autism spectrum disorders
  申请人：THE JOHNS HOPKINS UNIVERSITY

  公开号：US10869853B2

  公开（公告）日：2020-12-22

  The instant disclosure features, among other things, compositions and methods for treating an autism spectrum disorder in a human. The compositions comprise an effective amount of: (1) an isothiocyanate (e.g., sulforaphane or a derivative thereof) or (2) a glucosinolate, and optionally, an enzyme, to thereby treat an autism spectrum disorder and/or reduce the severity of at least one symptom of the disorder. Methods for preparing such compositions are also featured.

  本公开的内容包括用于治疗人类自闭症谱系障碍的组合物和方法。这些组合物包含有效量的(1) 异硫氰酸酯（例如，莱菔硫烷或其衍生物）或 (2) 葡萄糖苷酸盐，以及可选的酶，从而治疗自闭症谱系障碍和/或降低该障碍至少一种症状的严重程度。此外，还介绍了制备此类组合物的方法。
• Products comprising an isothiocyanate preservative system and methods of their use
  申请人：——

  公开号：US20020061352A1

  公开（公告）日：2002-05-23

  The present disclosure relates to products, including preservative systems and compositions (e.g., foods, beverages, health care products, personal care products, herbicidal products, and containment devices). The products comprise a constituent comprising an isothiocyanate compound. The products may further comprise a preservative selected from sorbate preservatives, benzoate preservatives, and mixtures thereof. The present disclosure further relates to methods of preserving products comprising incorporating the foregoing preservative systems into such products.

  本公开涉及产品，包括防腐剂系统和组合物（如食品、饮料、保健产品、个人护理产品、除草产品和密封装置）。这些产品包括由异硫氰酸酯化合物组成的成分。产品可进一步包含选自山梨酸盐防腐剂、苯甲酸盐防腐剂及其混合物的防腐剂。本公开进一步涉及将上述防腐剂体系加入到产品中的产品防腐方法。
• Beverage products comprising a preservative system consisting of an isothiocyanate in combination with a sorbate and/or a benzoate
  申请人：THE PROCTER & GAMBLE COMPANY

  公开号：EP1229805B1

  公开（公告）日：2004-02-25
• Pesticidal formulations
  申请人：Akhil Prem Chand

  公开号：US20090022824A1

  公开（公告）日：2009-01-22

  The present invention discloses formulations that are effective for controlling pests. More particularly, the present invention discloses the use of at least one phenol and at least one isothiocyanate in methods and formulations for increasing the mortality or decreasing the growth of pests or for repelling pests.
• Compositions and Methods for Treating Autism Spectrum Disorders
  申请人：THE JOHNS HOPKINS UNIVERSITY

  公开号：US20170340595A1

  公开（公告）日：2017-11-30

  The instant disclosure features, among other things, compositions and methods for treating an autism spectrum disorder in a human. The compositions comprise an effective amount of: (1) an isothiocyanate (e.g., sulforaphane or a derivative thereof) or (2) a glucosinolate, and optionally, an enzyme, to thereby treat an autism spectrum disorder and/or reduce the severity of at least one symptom of the disorder. Methods for preparing such compositions are also featured.