Cas no 1481083-54-8 (1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid)

1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid is a cyclobutane derivative featuring a methylsulfanyl group and a carboxylic acid functionality at the 1-position, along with a ketone at the 3-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmacologically active molecules and functionalized cyclobutane scaffolds. The presence of both electrophilic (ketone) and nucleophilic (carboxylic acid) sites allows for selective modifications, enabling diverse chemical transformations. Its structural rigidity and functional group compatibility make it valuable in medicinal chemistry and materials science applications. The methylsulfanyl group further enhances reactivity, facilitating thioether-based derivatization or participation in cross-coupling reactions.
1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid structure
1481083-54-8 structure
Product Name:1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
CAS No:1481083-54-8
MF:C6H8O3S
MW:160.190920829773
CID:5711291
PubChem ID:65131236
Update Time:2025-05-24

1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • EN300-1122252
    • 1481083-54-8
    • CS-0222686
    • AKOS014464478
    • 1-(methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
    • 1-(methylsulfanyl)-3-oxocyclobutane-1-carboxylicacid
    • Cyclobutanecarboxylic acid, 1-(methylthio)-3-oxo-
    • 1-(methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
    • 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
    • Inchi: 1S/C6H8O3S/c1-10-6(5(8)9)2-4(7)3-6/h2-3H2,1H3,(H,8,9)
    • InChI Key: XAVAXSZRGCVIAX-UHFFFAOYSA-N
    • SMILES: S(C)C1(C(=O)O)CC(C1)=O

Computed Properties

  • Exact Mass: 160.01941529g/mol
  • Monoisotopic Mass: 160.01941529g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 179
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.2
  • Topological Polar Surface Area: 79.7?2

Experimental Properties

  • Density: 1.38±0.1 g/cm3(Predicted)
  • Boiling Point: 354.1±42.0 °C(Predicted)
  • pka: 3.18±0.20(Predicted)

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Additional information on 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid

1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic Acid: A Comprehensive Overview

The compound with CAS No 1481083-54-8, commonly referred to as 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid, has garnered significant attention in the scientific community due to its unique chemical properties and potential applications in various fields. This compound is a derivative of cyclobutane, a four-membered cyclic hydrocarbon, which is known for its strained ring structure and reactivity. The presence of the methylsulfanyl group and the carboxylic acid functional group introduces additional complexity and functionality to the molecule, making it a subject of interest in both academic and industrial research.

Recent studies have highlighted the importance of cyclobutane derivatives in drug discovery, particularly in the development of novel therapeutic agents. The strained ring structure of cyclobutane provides a unique platform for exploring novel pharmacophores and bioisosteres. In the case of 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid, the combination of the methylsulfanyl group and the carboxylic acid group creates a molecule with potential anti-inflammatory, antioxidant, and antimicrobial properties. These properties have been explored in recent research, where the compound has shown promising results in vitro assays against various pathogens and inflammatory markers.

The synthesis of 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid involves a multi-step process that typically begins with the preparation of the cyclobutane ring. One common approach is the use of transition metal-catalyzed cycloaddition reactions, such as the Diels-Alder reaction, to form the strained ring structure. The subsequent introduction of the methylsulfanyl group and the carboxylic acid group requires careful optimization to ensure high yields and purity. Recent advancements in catalytic asymmetric synthesis have enabled researchers to produce enantiomerically enriched versions of this compound, which are valuable for pharmacological studies.

In terms of applications, 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid has shown potential in the field of materials science as well. Its unique electronic properties make it a candidate for use in organic electronics, particularly in the development of semiconducting materials for flexible electronics and optoelectronic devices. Researchers have explored its ability to form self-assembled monolayers on various substrates, which could be utilized in sensing applications or as templates for nanofabrication.

Moreover, recent studies have focused on the environmental impact of this compound, particularly its biodegradability and toxicity profiles. Understanding these aspects is crucial for its safe handling and disposal, especially in industrial settings where large-scale production may be envisaged. Preliminary data suggest that 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid exhibits moderate biodegradability under aerobic conditions, though further research is required to fully characterize its environmental fate.

In conclusion, 1-(Methylsulfanyl)-3-oxocyclobutane-1-carboxylic acid (CAS No 1481083-54-8) represents a versatile compound with a wide range of potential applications across multiple disciplines. Its unique chemical structure, combined with recent advances in synthetic methodologies and functionalization techniques, positions it as a promising candidate for future innovations in drug discovery, materials science, and environmental chemistry. Continued research into its properties and applications will undoubtedly unlock new opportunities for harnessing its full potential.

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