Cas no 1486310-43-3 (3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid)

3-Methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid is a specialized cyclobutane derivative featuring a propylsulfanyl substituent and a carboxylic acid functional group. This compound is of interest in synthetic organic chemistry due to its unique structural framework, which combines a strained cyclobutane ring with a sulfur-containing side chain. The presence of both the thioether and carboxyl groups offers versatility in further functionalization, making it a valuable intermediate for the development of pharmaceuticals, agrochemicals, or materials science applications. Its well-defined reactivity profile allows for selective modifications, enabling precise control in synthetic pathways. The compound's stability under standard conditions further enhances its utility in laboratory and industrial settings.
3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid structure
1486310-43-3 structure
Product Name:3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid
CAS No:1486310-43-3
MF:C9H16O2S
MW:188.287141799927
CID:5915863
PubChem ID:65129990
Update Time:2025-06-08

3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • Cyclobutanecarboxylic acid, 3-methyl-1-(propylthio)-
    • 3-Methyl-1-(propylthio)cyclobutane-1-carboxylic acid
    • 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid
    • CS-0288446
    • 1486310-43-3
    • AKOS014463216
    • EN300-1122286
    • Inchi: 1S/C9H16O2S/c1-3-4-12-9(8(10)11)5-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11)
    • InChI Key: GRIQKZVXNLWHRY-UHFFFAOYSA-N
    • SMILES: C1(SCCC)(C(O)=O)CC(C)C1

Computed Properties

  • Exact Mass: 188.08710092g/mol
  • Monoisotopic Mass: 188.08710092g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 4
  • Complexity: 173
  • 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: 2.5
  • Topological Polar Surface Area: 62.6?2

Experimental Properties

  • Density: 1.11±0.1 g/cm3(Predicted)
  • Boiling Point: 307.7±25.0 °C(Predicted)
  • pka: 3.88±0.40(Predicted)

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Additional information on 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid

Introduction to 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid (CAS No. 1486310-43-3)

3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid, identified by its Chemical Abstracts Service (CAS) number 1486310-43-3, is a specialized organic compound that has garnered attention in the field of medicinal chemistry and pharmaceutical research. This compound belongs to the class of sulfonated cyclobutane derivatives, which are known for their unique structural and functional properties. The presence of a methyl group at the third position and a propylsulfanyl substituent at the first position contributes to its distinct chemical behavior, making it a subject of interest for synthetic chemists and biologists exploring novel molecular architectures.

The structural framework of 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid consists of a cyclobutane ring, which is a four-membered saturated hydrocarbon cycle, further modified by functional groups that enhance its reactivity and potential biological activity. The propylsulfanyl group introduces a sulfur atom into the molecule, which can participate in various chemical interactions, including hydrogen bonding and coordination with metal ions. This feature makes the compound a promising candidate for applications in drug design, where sulfur-containing heterocycles are often employed to improve binding affinity and metabolic stability.

In recent years, there has been significant interest in sulfonated derivatives due to their role as bioisosteres, which can replace existing functional groups in drug molecules to improve pharmacokinetic properties. The methyl group in 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid may also contribute to the molecule's solubility and metabolic profile, factors that are critical for drug efficacy and safety. Researchers have been exploring its potential as an intermediate in the synthesis of more complex pharmacophores, particularly those targeting inflammatory and neurological disorders.

One of the most compelling aspects of 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid is its versatility in chemical modifications. The carboxylic acid moiety at the first position allows for further derivatization via esterification or amidation, expanding its utility in medicinal chemistry. Additionally, the cyclobutane ring itself is known for its rigidity, which can be advantageous in designing molecules with specific three-dimensional shapes that enhance receptor binding. This structural rigidity, combined with the presence of polar functional groups, makes 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid a valuable scaffold for developing novel therapeutic agents.

Recent studies have highlighted the potential of cyclobutane derivatives in modulating biological pathways associated with diseases such as cancer and neurodegeneration. The sulfur atom in the propylsulfanyl group has been shown to interact with biological targets in ways that can inhibit unwanted enzymatic activity. For instance, sulfonamides derived from similar structures have demonstrated inhibitory effects on enzymes like dihydrofolate reductase (DHFR) and carbonic anhydrase, which are implicated in various diseases. While 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid itself may not be directly used as a drug, it serves as a crucial building block for synthesizing more potent and selective compounds.

The synthesis of 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid involves multi-step organic reactions that require careful optimization to achieve high yields and purity. Common synthetic routes include cyclization reactions followed by sulfonation and alkylation steps. Advanced techniques such as transition-metal-catalyzed cross-coupling reactions have also been employed to introduce the desired functional groups efficiently. The development of novel synthetic methodologies is an ongoing area of research, as it can significantly impact the cost-effectiveness and scalability of producing such compounds for industrial applications.

In conclusion, 3-methyl-1-(propylsulfanyl)cyclobutane-1-carboxylic acid (CAS No. 1486310-43-3) represents an intriguing compound with potential applications in pharmaceutical research and drug development. Its unique structural features, including the cyclobutane ring and sulfonated substituents, make it a versatile intermediate for synthesizing biologically active molecules. As research continues to uncover new therapeutic targets and mechanisms, compounds like this are likely to play an increasingly important role in addressing complex diseases.

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