methyl 2-(((1-oxo-2,3-dihydro-1H-inden-2-yl)(phenyl)methyl)thio)acetate | 1237542-93-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: methyl 2-(((1-oxo-2,3-dihydro-1H-inden-2-yl)(phenyl)methyl)thio)acetate
• 英文别名: Methyl 2-[(3-oxo-1,2-dihydroinden-2-yl)-phenylmethyl]sulfanylacetate；methyl 2-[(3-oxo-1,2-dihydroinden-2-yl)-phenylmethyl]sulfanylacetate
• CAS: 1237542-93-6
• 化学式: C₁₉H₁₈O₃S
• 分子量: 326.416
• InChiKey: ZCHGFPLLYROMHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  68.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  巯基乙酸甲酯 、 2-benzylidine-1-indanone 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 methyl 2-(((1-oxo-2,3-dihydro-1H-inden-2-yl)(phenyl)methyl)thio)acetate
  参考文献：
  名称：

  镧催化的巯基乙酸盐向查尔酮类化合物的高对映选择性共轭加成：低催化剂负载和显着的手性扩增

  摘要：

  加强：使用手性N，N'-二氧化物-La III络合物作为催化剂，开发了标题反应。反应以高产率和对映选择性进行。显着地观察到高的不对称扩增，因为使用1mol％的L / La（OTf）3达到98％  ee，其中L的ee 值为2％  ee。Tf ＝三氟甲磺酰基。

  DOI：

  10.1002/anie.201000105

文献信息

• [EN] COMPOUNDS FOR A CONTROLLED RELEASE OF ACTIVE PERFUMING MOLECULES<br/>[FR] COMPOSÉS POUR UNE LIBÉRATION CONTRÔLÉE DE MOLÉCULES PARFUMANTES ACTIVES
  申请人：FIRMENICH & CIE

  公开号：WO2013139766A1

  公开（公告）日：2013-09-26

  The present invention relates to the field of perfumery. More particularly, it concerns compounds comprising at least one β-thio carbonyl or nitrile moiety capable of liberating an active molecule selected from an α,β-unsaturated ketone, aldehyde or nitrile. The present invention concerns also the use of said compounds in perfumery as well as the perfuming compositions or perfumed articles comprising the invention's compounds. (I) wherein: a) m represents an integer from 1 to 6; b) Pro represents a hydrogen atom or a group susceptible of generating an odoriferous α,β-unsaturated ketone, aldehyde or nitrile and is represented by the formulae (II) or (II') in which the wavy line indicates the location of the bond between said Pro and the sulfur atom S; and at least one of the Pro groups is of the formula (II) or (II').

  本发明涉及香料领域。更具体地，涉及包含至少一个β-硫代羰基或硫代腈基团的化合物，能够释放所选的α，β-不饱和酮，醛或腈活性分子。本发明还涉及在香料中使用所述化合物，以及包含本发明化合物的调香组合物或香料制品。(I)其中：a) m代表1到6之间的整数；b) Pro代表氢原子或能够产生具有气味的α，β-不饱和酮，醛或腈的基团，并由式(II)或(II')表示，其中波浪线表示Pro与硫原子S之间的键的位置；并且至少一个Pro基团为式(II)或(II')。
• COMPOUNDS FOR A CONTROLLED RELEASE OF ACTIVE PERFUMING MOLECULES
  申请人：FIRMENICH SA

  公开号：US20150045274A1

  公开（公告）日：2015-02-12

  The present invention relates to the field of perfumery. More particularly, it concerns compounds comprising at least one β-thio carbonyl or nitrile moiety capable of liberating an active molecule selected from an α,β-unsaturated ketone, aldehyde or nitrile. The present invention concerns also the use of said compounds in perfumery as well as the perfuming compositions or perfumed articles comprising the invention's compounds. (I) wherein: a) m represents an integer from 1 to 6; b) Pro represents a hydrogen atom or a group susceptible of generating an odoriferous α,β-unsaturated ketone, aldehyde or nitrile and is represented by the formulae (II) or (II′) in which the wavy line indicates the location of the bond between said Pro and the sulfur atom S; and at least one of the Pro groups is of the formula (II) or (II′).

  本发明涉及香料领域，更具体地涉及包含至少一个β-硫代羰基或硫代腈基团的化合物，该化合物能够释放出从α，β-不饱和酮，醛或腈中选出的活性分子。本发明还涉及在香料中使用该化合物以及包含本发明化合物的香料组合物或香料制品。其中：a）m表示1到6的整数；b）Pro表示氢原子或易于产生具有气味的α，β-不饱和酮，醛或腈的基团，并由公式（II）或（II'）表示，其中波浪线表示Pro与硫原子S之间的键的位置；并且其中至少一个Pro基团是公式（II）或（II'）。
• Compounds for a controlled release of active perfuming molecules
  申请人：Firmenich SA

  公开号：US11155772B2

  公开（公告）日：2021-10-26

  The present invention relates to the field of perfumery. More particularly, it concerns compounds comprising at least one β-thio carbonyl or nitrile moiety capable of liberating an active molecule selected from an α,β-unsaturated ketone, aldehyde or nitrile. The present invention concerns also the use of said compounds in perfumery as well as the perfuming compositions or perfumed articles comprising the invention's compounds. (I) wherein: a) m represents an integer from 1 to 6; b) Pro represents a hydrogen atom or a group susceptible of generating an odoriferous α,β-unsaturated ketone, aldehyde or nitrile and is represented by the formulae (II) or (II′) in which the wavy line indicates the location of the bond between said Pro and the sulfur atom S; and at least one of the Pro groups is of the formula (II) or (II′).

  本发明涉及香水领域。更具体地说，本发明涉及包含至少一个 β-硫代羰基或腈分子的化合物，该分子能够释放选自 α、β-不饱和酮、醛或腈的活性分子。本发明还涉及上述化合物在香水中的应用，以及包含本发明化合物的香水组合物或香水制品。(I) 其中：a) m 代表 1 至 6 的整数；b) Pro 代表氢原子或可生成有气味的 α，β-不饱和酮、醛或腈的基团，并用式 (II) 或 (II′) 表示，其中波浪线表示所述 Pro 与硫原子 S 之间键的位置；且至少一个 Pro 基团为式 (II) 或 (II′)。
• Highly Enantioselective Conjugate Addition of Thioglycolate to Chalcones Catalyzed by Lanthanum: Low Catalyst Loading and Remarkable Chiral Amplification
  作者：Yonghai Hui、Jun Jiang、Wentao Wang、Weiliang Chen、Yunfei Cai、Lili Lin、Xiaohua Liu、Xiaoming Feng

  DOI：10.1002/anie.201000105

  日期：——

  Ramping it up: The titled reaction has been developed using a chiral N,N′‐dioxide–LaIII complex as the catalyst. The reaction proceeded with high yield and enantioselectivity. Remarkably, a high asymmetric amplification was observed, as 98 % ee was achieved using 1 mol % L/La(OTf)3 in which the ee value of L was 2 % ee. Tf=trifluoromethanesulfonyl.

  加强：使用手性N，N'-二氧化物-La III络合物作为催化剂，开发了标题反应。反应以高产率和对映选择性进行。显着地观察到高的不对称扩增，因为使用1mol％的L / La（OTf）3达到98％  ee，其中L的ee 值为2％  ee。Tf ＝三氟甲磺酰基。