Cas no 1039763-44-4 (5-(methylsulfanyl)pent-2-enoic acid)

5-(Methylsulfanyl)pent-2-enoic acid is a sulfur-containing unsaturated carboxylic acid with potential applications in organic synthesis and pharmaceutical intermediates. The compound features a reactive α,β-unsaturated carbonyl system, enabling participation in Michael additions and other conjugate addition reactions. The methylsulfanyl group enhances its utility as a versatile building block for heterocyclic synthesis or functional group transformations. Its structure offers opportunities for further derivatization, such as oxidation to sulfoxide or sulfone derivatives. The compound may also serve as a precursor for bioactive molecules, given the pharmacological relevance of sulfur-containing scaffolds. Proper handling is advised due to its reactive double bond and acidic nature. Storage under inert conditions is recommended to maintain stability.
5-(methylsulfanyl)pent-2-enoic acid structure
1039763-44-4 structure
Product Name:5-(methylsulfanyl)pent-2-enoic acid
CAS No:1039763-44-4
MF:C6H10O2S
MW:146.207400798798
CID:5759731
PubChem ID:55300767
Update Time:2025-11-02

5-(methylsulfanyl)pent-2-enoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-(methylsulfanyl)pent-2-enoic acid
    • SCHEMBL1150729
    • EN300-1849926
    • SCHEMBL1009735
    • (E)-5-(methylthio)pent-2-enoic acid
    • 1039763-44-4
    • AKOS006381360
    • Inchi: 1S/C6H10O2S/c1-9-5-3-2-4-6(7)8/h2,4H,3,5H2,1H3,(H,7,8)/b4-2+
    • InChI Key: KTVXYLHMAIGPFP-DUXPYHPUSA-N
    • SMILES: S(C)CC/C=C/C(=O)O

Computed Properties

  • Exact Mass: 146.04015073g/mol
  • Monoisotopic Mass: 146.04015073g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 110
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.2
  • Topological Polar Surface Area: 62.6?2

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Additional information on 5-(methylsulfanyl)pent-2-enoic acid

Comprehensive Guide to 5-(Methylsulfanyl)pent-2-enoic Acid (CAS No. 1039763-44-4): Properties, Applications, and Market Insights

5-(Methylsulfanyl)pent-2-enoic acid (CAS No. 1039763-44-4) is a sulfur-containing unsaturated carboxylic acid with a wide range of applications in organic synthesis, pharmaceuticals, and agrochemicals. This compound, characterized by its methylsulfanyl group and α,β-unsaturated carboxylic acid moiety, has garnered significant attention in recent years due to its versatility as a building block in medicinal chemistry and material science. Researchers and industry professionals frequently search for terms like "5-(methylsulfanyl)pent-2-enoic acid synthesis", "CAS 1039763-44-4 applications", and "methylsulfanyl pentenoic acid derivatives", reflecting the growing interest in this specialty chemical.

The molecular structure of 5-(methylsulfanyl)pent-2-enoic acid features a pent-2-enoic acid backbone with a methylsulfanyl substituent at the 5-position, making it a valuable intermediate for various chemical transformations. Its α,β-unsaturated carbonyl system allows for Michael additions and other nucleophilic reactions, while the thioether functionality provides opportunities for further modifications. Recent publications in journals indexed by PubMed and SciFinder have highlighted its potential in developing novel bioactive compounds, particularly in the design of enzyme inhibitors and receptor modulators.

In pharmaceutical research, 5-(methylsulfanyl)pent-2-enoic acid (CAS 1039763-44-4) serves as a key precursor for the synthesis of various drug candidates. The compound's ability to participate in click chemistry reactions and serve as a pharmacophore has made it particularly valuable in modern drug discovery programs. Many researchers are investigating its derivatives for potential applications in addressing current health challenges, aligning with trending searches like "sulfur-containing drug development" and "unsaturated carboxylic acid therapeutics".

The agrochemical industry has also shown increasing interest in 5-(methylsulfanyl)pent-2-enoic acid derivatives as potential plant growth regulators and pest control agents. The methylsulfanyl moiety in particular has demonstrated interesting biological activities in various crop protection applications. This aligns with current agricultural trends focusing on sustainable crop protection and eco-friendly agrochemicals, which are among the top searched terms in agricultural chemistry forums.

From a synthetic chemistry perspective, 5-(methylsulfanyl)pent-2-enoic acid offers multiple reactive sites for chemical modifications. The carboxylic acid group can be readily converted to esters, amides, or other derivatives, while the double bond allows for various addition reactions. The methylsulfanyl group can be oxidized to sulfoxide or sulfone derivatives, expanding the structural diversity of possible products. These properties make it a versatile building block for combinatorial chemistry and materials science applications.

Recent advancements in green chemistry have explored more sustainable synthetic routes to 5-(methylsulfanyl)pent-2-enoic acid (CAS 1039763-44-4). Researchers are investigating catalytic methods and biocatalytic approaches to produce this compound with reduced environmental impact. These developments respond to the growing industry demand for sustainable chemical synthesis, a topic frequently searched by chemical professionals and environmental scientists.

The commercial availability of 5-(methylsulfanyl)pent-2-enoic acid has improved in recent years, with several specialty chemical suppliers now offering this compound in various quantities. Quality control parameters typically include HPLC purity analysis and spectroscopic characterization (NMR, IR, MS) to ensure batch-to-batch consistency. Proper storage conditions generally recommend protection from moisture and oxidation, with many suppliers providing the compound as a white to off-white crystalline solid.

Analytical methods for 5-(methylsulfanyl)pent-2-enoic acid characterization typically involve a combination of chromatographic techniques (HPLC, GC) and spectroscopic methods (NMR, IR, mass spectrometry). The compound's UV absorption characteristics make it suitable for detection by various analytical instruments. These analytical protocols are crucial for quality control in both research and industrial applications, addressing common search queries like "analysis of methylsulfanyl carboxylic acids" and "characterization of unsaturated thioethers".

Looking forward, the market prospects for 5-(methylsulfanyl)pent-2-enoic acid (CAS 1039763-44-4) appear promising, particularly in the pharmaceutical and agrochemical sectors. The growing demand for specialty intermediates in drug discovery and the increasing focus on sulfur-containing bioactive compounds suggest continued interest in this chemical entity. Market analysts predict steady growth in the coming years, especially as more applications are discovered for its derivatives in various high-value industries.

In conclusion, 5-(methylsulfanyl)pent-2-enoic acid represents an important chemical building block with diverse applications across multiple scientific disciplines. Its unique combination of unsaturated carboxylic acid and thioether functionalities makes it particularly valuable for researchers working on medicinal chemistry, agrochemical development, and material science projects. As synthetic methodologies continue to advance and new applications are discovered, this compound is likely to maintain its relevance in chemical research and industrial applications for years to come.

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