3c-thiocyanato-acrylic acid | 131424-34-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3c-thiocyanato-acrylic acid
• 英文别名: 2-Propenoic acid, 3-thiocyanato-；(Z)-3-thiocyanatoprop-2-enoic acid
• CAS: 131424-34-5
• 化学式: C₄H₃NO₂S
• 分子量: 129.139
• InChiKey: OQYPGQSDSUQZBM-UPHRSURJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  86.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3c-thiocyanato-acrylic acid 生成 2-chloro-1-thi-3-azin-4-one
  参考文献：
  名称：

  Simchen,G.; Entenmann,G., Angewandte Chemie, 1973, vol. 85, p. 155 - 162

  摘要：

  DOI：

文献信息

• Substituted 3-thioacryloyl compounds and their use as antimicrobial
  申请人：Rohm and Haas Company

  公开号：US05464832A1

  公开（公告）日：1995-11-07

  A thioacryloyl compound of the formula ##STR1## wherein Z is selected from the group consisting of OR, R and NR.sup.1 R.sup.2 ; R is selected from the group consisting of hydrogen; (C.sub.1 -C.sub.18)alkyl; (C.sub.1 -C.sub.8)alkenyl; (C.sub.1 -C.sub.8)haloalkynyl; 2-(5-chlorothienyl)methyl; phenyl optionally substituted with one or more substituents selected from the group consisting of halo-, (C.sub.1 -C.sub.3)alkoxy-, nitro-, and (C.sub.1 -C.sub.3)alkyl; phenacyl optionally substituted with one or more substituents selected from the group consisting of ring halo-, (C.sub.1 -C.sub.3)alkoxy-, nitro-, and (C.sub.1 -C.sub.3)alkyl; arylalkyl optionally substituted with one or more substituents selected from the group consisting of ring halo-, (C.sub.1 -C.sub.3)alkoxy-, nitro-, and (C.sub.1 -C.sub.3)alkyl; R.sup.1 and R.sup.2 are independently selected from (C.sub.1 -C.sub.8)alkyl and phenyl, or R.sup.1 and R.sup.2 may be joined together with the nitrogen atom to which they are attached to form a ring containing 4 to 5 carbon atoms with or without an oxygen heteroatom; X is selected from the group consisting of hydrogen, halogen, phenyl, CO.sub.2 CH.sub.3, and (C.sub.1 -C.sub.3)alkyl; and Y is selected from the group consisting of CN, CH(COCH.sub.3).sub.2, CH.sub.2 COCH.sub.3, CH.sub.2 CN, CH.sub.2 CO.sub.2 C.sub.2 H.sub.5 -propargyl, SCH.dbd.CHCO.sub.2 CH.sub.3, C(.dbd.NH)NH.sub.2 hydrochloride, and 2-(5-chlorothienyl)methyl; provided that when Z is NR.sup.1 R.sup.2, Y is CN; and provided that when Z is R, X is hydrogen, and Y is CN, R is not phenyl.

  该化合物的硫代丙烯酰基化合物的化学式为##STR1##其中Z从OR，R和NR.sup.1 R.sup.2的组中选择；R从氢；(C.sub.1-C.sub.18)烷基；(C.sub.1-C.sub.8)烯基；(C.sub.1-C.sub.8)卤代炔基；2-（5-氯噻吩基）甲基；苯基，可选地取代一个或多个取代基，所述取代基从卤，（C.sub.1-C.sub.3）烷氧基，硝基和（C.sub.1-C.sub.3）烷基的组中选择；苯乙酰基，可选地取代一个或多个取代基，所述取代基从环卤基，（C.sub.1-C.sub.3）烷氧基，硝基和（C.sub.1-C.sub.3）烷基的组中选择；芳基烷基，可选地取代一个或多个取代基，所述取代基从环卤基，（C.sub.1-C.sub.3）烷氧基，硝基和（C.sub.1-C.sub.3）烷基的组中选择；R.sup.1和R.sup.2分别从（C.sub.1-C.sub.8）烷基和苯基中选择，或R.sup.1和R.sup.2可以与它们附着的氮原子结合形成含有4至5个碳原子的环，带或不带氧杂原子；X从氢，卤素，苯基，CO.sub.2 CH.sub.3和（C.sub.1-C.sub.3）烷基中选择；Y从CN，CH（COCH.sub.3）.sub.2，CH.sub.2 COCH.sub.3，CH.sub.2 CN，CH.sub.2 CO.sub.2 C.sub.2 H.sub.5 -丙炔基，SCH.dbd.CHCO.sub.2 CH.sub.3，C(.dbd.NH)NH.sub.2盐酸盐和2-（5-氯噻吩基）甲基中选择；前提是当Z是NR.sup.1 R.sup.2时，Y是CN；并且当Z是R，X是氢，Y是CN时，R不是苯基。
• Use of substituted 3-thioacryloyl compounds as antimicrobial agents
  申请人：Rohm and Haas Company

  公开号：US05302592A1

  公开（公告）日：1994-04-12

  Use as microbicides of thioacryloyl compounds of the formula ##STR1## Compounds and compositions are also disclosed.

  使用式为##STR1##的硫丙烯酰基化合物作为微生物杀菌剂，还公开了这些化合物和组合物。
• Medeiros, Edna Faria De; Herbert, John M.; Taylor, Richard J. K., Journal of the Chemical Society. Perkin transactions I, 1991, p. 2725 - 2730
  作者：Medeiros, Edna Faria De、Herbert, John M.、Taylor, Richard J. K.

  DOI：——

  日期：——