ethyl 2-((2-methylbenzyl)thio)acetate | 92627-72-0

• 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: ethyl 2-((2-methylbenzyl)thio)acetate
• 英文别名: (2-Methyl-benzylmercapto)-essigsaeureethylester；Ethyl (2-methylbenzylthio)acetate；ethyl 2-[(2-methylphenyl)methylsulfanyl]acetate
• CAS: 92627-72-0
• 化学式: C₁₂H₁₆O₂S
• mdl: MFCD17216060
• 分子量: 224.324
• InChiKey: AYJKILBHLXWYMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ethyl 2-((2-methylbenzyl)thio)acetate 生成 邻甲基氯化苄
  参考文献：
  名称：

  Cagniant,P. et al., Bulletin de la Societe Chimique de France, 1961, p. 2225 - 2235

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基苄溴 在 sodium hydroxide 、 硫脲 作用下， 以 水 为溶剂， 生成 ethyl 2-((2-methylbenzyl)thio)acetate
  参考文献：
  名称：

  Cagniant,P. et al., Bulletin de la Societe Chimique de France, 1961, p. 2225 - 2235

  摘要：

  DOI：

文献信息

• Selective synthesis of α-organylthio esters and α-organylthio ketones from β-keto esters and sodium<i>S</i>-organyl sulfurothioates under basic conditions
  作者：Jean C Kazmierczak、Roberta Cargnelutti、Thiago Barcellos、Claudio C Silveira、Ricardo F Schumacher

  DOI：10.3762/bjoc.17.24

  日期：——

  herein a selective method to prepare α-organylthio esters and α-organylthio ketones by the reaction of β-keto esters with sodium S-benzyl sulfurothioate or sodium S-alkyl sulfurothioate (Bunte salts) under basic conditions in toluene as the solvent at 100 °C. When 4 equivalents of a base were used, a series of differently substituted α-thio esters were obtained with up to 90% yield. On the other hand

  我们在此描述了一种通过β-酮酯与S-苄基硫代硫酸钠或S-烷基硫代硫酸钠（Bunte盐）在碱性条件下在甲苯作为溶剂中反应来选择性制备α-有机硫酯和α-有机硫酮的方法。 100℃。当使用4当量的碱时，得到了一系列不同取代的α-硫代酯，产率高达90%。另一方面，使用2当量的碱，在空气中18小时后得到α-硫酮。此外，在较短的反应时间后，可以分离酮-烯醇互变异构体，表明它们是阐明机制的重要中间体。
• Alkadiene derivatives, and pharmaceutical compositions containing them
  申请人：Rhone-Poulenc Sante

  公开号：US04971979A1

  公开（公告）日：1990-11-20

  Substituted alkadienes of formula: ##STR1## in which R.sub.1 is hydroxy or acetoxy, R.sub.2 is hydrogen, carboxy, alkoxycarbonyl, phenyl or benzoyl, and R.sub.3 is alkylthio or alkoxy and R.sub.4 is naphthoyl or optionally substituted benzoyl, or R.sub.3 is alkoxycarbonyl, cycloalkyloxycarbonyl or cyano and R.sub.4 is alkyl, naphthyl, optionally substituted phenyl, alkylthio, naphthylmethanethio, optionally substituted benzylthio, optionally substituted phenylthio, naphthylthio, phenethylthio or allylthio, or R.sub.3 and R.sub.4 form, with the carbon atom to which they are attached, a ring-system of formula: ##STR2## in which R.sub.5 is hydrogen or alkoxy and X is methylene or S inhibit 5-lipoxygenase and are useful, for example, as anti-inflammatories.

  式子为：##STR1## 其中 R.sub.1 为羟基或乙酰氧基，R.sub.2 为氢、羧基、烷氧羰基、苯基或苯甲酰基，R.sub.3 为烷基硫醇或烷氧基，R.sub.4 为萘甲酰基或可选的取代苯甲酰基，或 R.sub.3 为烷氧羰基、环烷氧羰基或氰基，R.sub.4 为烷基、萘基、可选的取代苯基、烷基硫醇、萘基甲硫、可选的取代苯基甲硫、可选的取代苯基硫、萘基硫、苯乙基硫或烯丙基硫，或 R.sub.3 和 R.sub.4 与它们连接的碳原子形成一个环式系统，其式子为：##STR2## 其中 R.sub.5 为氢或烷氧基，X 为亚甲基或硫，这些化合物能抑制5-脂氧酶，例如作为抗炎药物。
• Alkadiene derivatives, their preparation, and pharmaceutical
  申请人：Rhone-Poulenc Sante

  公开号：US04886835A1

  公开（公告）日：1989-12-12

  Substituted alkadienes of the formula: ##STR1## in which R.sub.1 is hydroxy or acetoxy, R.sub.2 is hydrogen, carboxy, alkoxycarbonyl, phenyl or benzoyl, and R.sub.3 is alkylthio or alkoxy and R.sub.4 is naphthoyl or optionally substituted benzoyl, or R.sub.3 is alkoxycarbonyl, cycloalkyloxycarbonyl or cyano and R.sub.4 is alkyl, naphthyl, optionally substituted phenyl, alkylthio, naphthylmethanethio, optionally substituted benzylthio, optionally substituted phenylthio, naphthylthio, phenethylthio or allylthio, or R.sub.3 and R.sub.4 form, with the carbon atom to which they are attached, a ring-system of formula: ##STR2## in which R.sub.5 is hydrogen or alkoxy and X is methylene or S inhibit 5-lipoxygenase and are useful, for example, as anti-inflammatories.

  公式为：##STR1##的取代烯烃，其中R.sub.1是羟基或乙酰氧基，R.sub.2是氢，羧基，烷氧羰基，苯基或苯甲酰基，R.sub.3是烷基硫醇或烷氧基，R.sub.4是萘甲酰基或可选取代苯甲酰基，或R.sub.3是烷氧羰基，环烷氧羰基或氰基，R.sub.4是烷基，萘基，可选取代苯基，烷基硫醇，萘基甲硫基，可选取代苯基甲硫基，可选取代苯基硫基，萘基硫基，苯乙基硫基或烯丙基硫基，或R.sub.3和R.sub.4与它们附着的碳原子形成一个环系统，其化学式为：##STR2##其中R.sub.5是氢或烷氧基，X是亚甲基或硫，抑制5-脂氧酶并且可用作例如抗炎药。
• OXIME ESTER PHOTOINITIATORS
  申请人：BASF SE

  公开号：US20150064624A1

  公开（公告）日：2015-03-05

  Oxime ester compounds of the formula I, II, III, IV or V, wherein Z is for example (formula A); Z 1 for is NO 2 , unsubstituted or substituted C 7 -C 20 aroyl or unsubstituted or substituted C 4 -C 20 heteroaroyl; provided that at least one Z 1 is other than NO 2 ; Z 2 is for example unsubstituted or substituted C 7 -C 20 aroyl; R 1 , R 2 , R 3 , R 4 , R 5 and R 6 for example are hydrogen, halogen, or unsubstituted or substituted C 1 -C 20 alkyl, unsubstituted or substituted C 6 -C 20 aryl, or unsubstituted or substituted C 4 -C 20 heteroaryl; R 9 , R 10 , R 11 , R 12 and R 13 for example are hydrogen, halogen, OR 16 , unsubstituted or substituted C 1 -C 20 alkyl; provided that R 9 and R 13 are neither hydrogen nor fluorine; R 14 is for example unsubstituted or substituted C 6 -C 20 aryl or C 3 -C 20 heteroaryl Q is for example C 6 -C 20 arylene or C 3 -C 20 heteroarylene; Q 1 is —C 1 -C 20 alkylene-CO—; Q 2 is naphthoylene; Q 3 is for example phenylene; L is for example O-alkylene-O—; R 15 is for example hydrogen or C 1 -C 20 alkyl; R 20 is for example hydrogen, or unsubstituted or substituted C 1 -C 20 alkyl; are effective photoinitiators.

  公式I、II、III、IV或V的肟酯化合物，其中Z例如（公式A）；Z1为NO2，未取代或取代的C7-C20酰基或未取代或取代的C4-C20杂环酰基；前提是至少有一个Z1不是NO2；Z2例如未取代或取代的C7-C20酰基；R1、R2、R3、R4、R5和R6例如是氢、卤素或未取代或取代的C1-C20烷基、未取代或取代的C6-C20芳基或未取代或取代的C4-C20杂芳基；R9、R10、R11、R12和R13例如是氢、卤素、OR16、未取代或取代的C1-C20烷基；前提是R9和R13既不是氢也不是氟；R14例如未取代或取代的C6-C20芳基或C3-C20杂芳基；Q例如C6-C20芳撑基或C3-C20杂芳撑基；Q1为-C1-C20烷基-CO-；Q2为萘撑基；Q3例如苯撑基；L例如O-烷基-O-；R15例如氢或C1-C20烷基；R20例如氢或未取代或取代的C1-C20烷基；是有效的光引发剂。
• Oxime ester photoinitiators
  申请人：BASF SE

  公开号：US10488756B2

  公开（公告）日：2019-11-26

  Oxime ester compounds of the formula I, II, III, IV or V wherein Z is for example Z1 for is NO2, unsubstituted or substituted C7-C20aroyl or unsubstituted or substituted C4-C20heteroaroyl; provided that at least one Z1 is other than NO2; Z2 is for example unsubstituted or substituted C7-C20aroyl; R1, R2, R3, R4, R5 and R6 for example are hydrogen, halogen, or unsubstituted or substituted C1-C20alkyl, unsubstituted or substituted C6-C20aryl, or unsubstituted or substituted C4-C20heteroaryl; R9, R10, R11, R12 and R13 for example are hydrogen, halogen, OR16, unsubstituted or substituted C1-C20alkyl; provided that R9 and R13 are neither hydrogen nor fluorine; R14 is for example unsubstituted or substituted C6-C20aryl or C3-C20heteroaryl Q is for example C6-C20arylene or C3-C20heteroarylene; Q1 is —C1-C20alkylene-CO—; Q2 is naphthoylene; Q3 is for example phenylene; L is for example O-alkylene-O—; R15 is for example hydrogen or C1-C20alkyl; R20 is for example hydrogen, or unsubstituted or substituted C1-C20alkyl; are effective photoinitiators.

  式 I、II、III、IV 或 V 的肟酯化合物 其中 Z 例如为 Z1 为 NO2、未取代或取代的 C7-C20 芳烷基或未取代或取代的 C4-C20 异芳烷基；但至少有一个 Z1 不是 NO2；Z2 例如为未取代或取代的 C7-C20 芳烷基；R1、R2、R3、R4、R5 和 R6 例如是氢、卤素、或未取代或取代的 C1-C20 烷基、未取代或取代的 C6-C20 芳基、或未取代或取代的 C4-C20 异芳基；R9、R10、R11、R12 和 R13 例如是氢、卤素、OR16、未取代或取代的 C1-C20 烷基；但 R9 和 R13 既不是氢也不是氟； R14 例如是未取代或取代的 C6-C20 芳烷基或 C3-C20 异芳烷基 Q 例如是 C6-C20 芳烷基或 C3-C20 异芳烷基； Q1 是 -C1-C20 烷基-CO-；L例如是O-亚烷基-O-；R15例如是氢或C1-C20烷基；R20例如是氢或未取代或取代的C1-C20烷基；都是有效的光引发剂。