Cas no 28740-46-7 (Benzenecarbodithioic acid, cyanomethyl ester)

Benzenecarbodithioic acid, cyanomethyl ester structure
28740-46-7 structure
Product Name:Benzenecarbodithioic acid, cyanomethyl ester
CAS No:28740-46-7
MF:C9H7NS2
MW:193.28857922554
CID:1436280
PubChem ID:329767058
Update Time:2025-04-23

Benzenecarbodithioic acid, cyanomethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzenecarbodithioic acid, cyanomethyl ester
    • Cyanomethyl dithiobenzoate
    • Cyanomethyl benzodithioate, 98% (HPLC)
    • SCHEMBL3263484
    • cyanomethyl benzodithioate
    • 28740-46-7
    • starbld0010986
    • CYANOMETHYL BENZENECARBODITHIOATE
    • CS-0133379
    • MDL: MFCD22666444
    • Inchi: 1S/C9H7NS2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,7H2
    • InChI Key: SBFVXSRJTJHHPR-UHFFFAOYSA-N
    • SMILES: S(CC#N)C(C1C=CC=CC=1)=S

Computed Properties

  • Exact Mass: 193.00211
  • Monoisotopic Mass: 193.00199157g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 198
  • 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: 2.7
  • Topological Polar Surface Area: 81.2?2

Experimental Properties

  • Melting Point: 42-47?°C
  • PSA: 23.79

Benzenecarbodithioic acid, cyanomethyl ester Security Information

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Additional information on Benzenecarbodithioic acid, cyanomethyl ester

Benzenecarbodithioic acid, cyanomethyl ester (CAS No. 28740-46-7): A Comprehensive Overview in Modern Chemical Biology

Benzenecarbodithioic acid, cyanomethyl ester, identified by the Chemical Abstracts Service Number (CAS No.) 28740-46-7, is a specialized organic compound that has garnered significant attention in the realm of chemical biology and pharmaceutical research. This compound, characterized by its unique structural and functional attributes, serves as a versatile intermediate in the synthesis of various biologically active molecules. Its molecular structure incorporates both carbodithioic acid and cyanomethyl functional groups, which contribute to its reactivity and potential applications in drug development and biochemical studies.

The significance of Benzenecarbodithioic acid, cyanomethyl ester lies in its role as a building block for more complex molecules. In recent years, advancements in synthetic chemistry have enabled the exploration of novel derivatives and analogs derived from this compound. These derivatives exhibit a wide range of biological activities, making them valuable candidates for further investigation in medicinal chemistry. The compound's ability to undergo various chemical transformations allows researchers to modify its structure in ways that enhance its pharmacological properties.

One of the most compelling aspects of Benzenecarbodithioic acid, cyanomethyl ester is its utility in the synthesis of heterocyclic compounds. Heterocycles are essential components of many pharmaceuticals due to their ability to mimic natural biomolecules and interact with biological targets. The incorporation of the cyanomethyl group into the benzene ring framework provides a scaffold that can be further functionalized to produce molecules with specific biological effects. This flexibility has led to its use in the development of potential treatments for various diseases, including infectious disorders and chronic conditions.

Recent studies have highlighted the compound's potential in the field of antimicrobial research. The structural features of Benzenecarbodithioic acid, cyanomethyl ester allow it to interact with bacterial enzymes and disrupt essential metabolic pathways. This property makes it a promising candidate for designing novel antibiotics that can overcome existing resistance mechanisms. Researchers have been particularly interested in its ability to inhibit bacterial cell wall synthesis, a critical process for microbial survival. Such findings underscore the importance of this compound in addressing global challenges related to antibiotic resistance.

In addition to its antimicrobial applications, Benzenecarbodithioic acid, cyanomethyl ester has shown promise in the development of anticancer agents. The compound's ability to induce apoptosis (programmed cell death) in cancer cells has been demonstrated through preliminary experiments. Its molecular structure facilitates interactions with key cellular components involved in tumor growth and progression. By targeting specific enzymes and signaling pathways, this compound may offer a new therapeutic approach for combating cancer. Ongoing research aims to optimize its efficacy and safety profile for clinical use.

The synthesis of Benzenecarbodithioic acid, cyanomethyl ester involves multi-step organic reactions that require precise control over reaction conditions. Advanced synthetic methodologies have been employed to improve yield and purity, ensuring that researchers have access to high-quality material for their studies. Techniques such as palladium-catalyzed cross-coupling reactions and nucleophilic substitution have been particularly useful in constructing the desired molecular framework. These advancements have not only enhanced the accessibility of the compound but also opened new avenues for further chemical innovation.

The role of computational chemistry in studying Benzenecarbodithioic acid, cyanomethyl ester cannot be overstated. Molecular modeling techniques allow researchers to predict the behavior of this compound in various biological environments without the need for extensive experimental trials. By simulating interactions with biological targets, scientists can gain insights into its potential pharmacological effects and refine drug design strategies accordingly. This interdisciplinary approach has accelerated the discovery process and reduced costs associated with traditional research methods.

The future prospects of Benzenecarbodithioic acid, cyanomethyl ester are promising, with ongoing research aimed at expanding its applications across multiple domains of chemical biology. Innovations in synthetic chemistry and drug discovery continue to drive interest in this compound, as it represents a valuable tool for developing novel therapeutics. As our understanding of biological systems evolves, so too will the ways in which this compound is utilized to address complex health challenges.

In conclusion, Benzenecarbodithioic acid, cyanomethyl ester (CAS No. 28740-46-7) is a multifaceted organic molecule with significant potential in pharmaceutical research and chemical biology. Its unique structural features enable diverse applications, from antimicrobial agents to anticancer drugs, underscoring its importance as a synthetic intermediate. With continued advancements in synthetic methodologies and computational chemistry, this compound is poised to play an increasingly vital role in the development of next-generation therapeutics.

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