Cas no 4779-86-6 (1-Butanethiol, sodiumsalt (1:1))

1-Butanethiol, sodium salt (1:1) is a chemical compound with the molecular formula C?H?SNa. It is the sodium salt derivative of 1-butanethiol, characterized by its ionic nature and enhanced solubility in polar solvents compared to the parent thiol. This compound is commonly utilized in organic synthesis as a nucleophile or as a precursor for further functionalization. Its stability and reactivity make it suitable for applications in pharmaceutical intermediates, agrochemicals, and material science. The sodium salt form offers improved handling and storage properties due to reduced volatility relative to the free thiol. It is typically supplied as a solid or in solution, depending on the intended use.
1-Butanethiol, sodiumsalt (1:1) structure
4779-86-6 structure
Product Name:1-Butanethiol, sodiumsalt (1:1)
CAS No:4779-86-6
MF:C4H9NaS
MW:112.16903090477
MDL:MFCD00043320
CID:328998
PubChem ID:57652287
Update Time:2025-06-28

1-Butanethiol, sodiumsalt (1:1) Chemical and Physical Properties

Names and Identifiers

    • 1-Butanethiol, sodiumsalt (1:1)
    • Sodium 1-Butanethiolate
    • sodium,butane-1-thiolate
    • 1-Butanethiol sodium salt
    • butanethiolate sodium salt
    • n-butylthiol sodium salt
    • sodium butanethiolate
    • sodium n-butanethiolate
    • 4779-86-6
    • DTXSID70197274
    • 1-Butanethiol, sodium salt (1:1)
    • 1-Butanethiol, sodium salt
    • FT-0727599
    • SCHEMBL1148854
    • VTLWRSNWWLIJTQ-UHFFFAOYSA-M
    • AKOS025295357
    • sodium butane-1-thiolate
    • sodium thiobutoxide
    • sodium;butane-1-thiolate
    • Sodium 1-butanethiolate, technical, >=95.0% (RT)
    • 1-Butanethiolsodium salt
    • DB-256084
    • (BUTYLSULFANYL)SODIUM
    • MDL: MFCD00043320
    • Inchi: 1S/C4H10S.Na/c1-2-3-4-5;/h5H,2-4H2,1H3;/q;+1/p-1
    • InChI Key: VTLWRSNWWLIJTQ-UHFFFAOYSA-M
    • SMILES: [S-]CCCC.[Na+]

Computed Properties

  • Exact Mass: 112.03200
  • Monoisotopic Mass: 112.032
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 2
  • Complexity: 17
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 1A^2

Experimental Properties

  • Density: 0.83
  • Melting Point: -115.9 deg C
  • Boiling Point: 98.2°Cat760mmHg
  • Flash Point: 12.8°C
  • PSA: 25.30000
  • LogP: 1.98400

1-Butanethiol, sodiumsalt (1:1) Security Information

  • Symbol: GHS05
  • Signal Word:Danger
  • Hazard Statement: H314
  • Warning Statement: P280-P305+P351+P338-P310
  • Hazardous Material transportation number:UN 3263 8/PG 3
  • WGK Germany:3
  • Hazard Category Code: 34
  • Safety Instruction: S26; S36/37/39; S45
  • FLUKA BRAND F CODES:1-3-10-13
  • Hazardous Material Identification: C
  • Packing Group:III
  • Hazard Level:4.3
  • Safety Term:4.3
  • Packing Group:III
  • Risk Phrases:R34
  • HazardClass:4.3
  • PackingGroup:III

1-Butanethiol, sodiumsalt (1:1) Pricemore >>

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Additional information on 1-Butanethiol, sodiumsalt (1:1)

Introduction to 1-Butanethiol, sodiumsalt (1:1) and Its Applications in Modern Chemical and Pharmaceutical Research

1-Butanethiol, sodiumsalt (1:1), with the CAS number 4779-86-6, is a compound of significant interest in the field of chemical and pharmaceutical research. This compound, also known as sodium butanethiolate, has garnered attention due to its unique chemical properties and potential applications in various scientific domains. The sodium salt form enhances its solubility in polar solvents, making it a versatile reagent in synthetic chemistry and biochemical studies.

The structure of 1-Butanethiol, sodiumsalt (1:1) consists of a butyl group attached to a thiolate anion, with the sodium counterion balancing the charge. This configuration imparts specific reactivity that is exploited in organic synthesis, particularly in the formation of sulfur-containing heterocycles and the modification of biomolecules. The compound's ability to act as a nucleophile makes it valuable in cross-coupling reactions, which are pivotal in constructing complex molecular architectures.

In recent years, advancements in medicinal chemistry have highlighted the importance of sulfur-containing compounds in drug development. 1-Butanethiol, sodiumsalt (1:1) has been explored as an intermediate in the synthesis of novel therapeutic agents. Its thiolate moiety can participate in disulfide bond formation, a common feature in many biologically active molecules. For instance, researchers have utilized this compound to develop potential antimicrobial agents by incorporating it into peptide-like structures that disrupt bacterial cell membranes.

The pharmaceutical industry has also shown interest in 1-Butanethiol, sodiumsalt (1:1) for its role in enzyme inhibition studies. Sulfur-based compounds are known to interact with cysteine residues in enzymes, often leading to potent inhibition. A notable area of research involves using this compound to study enzymes involved in metabolic pathways relevant to neurological disorders. By modulating these enzymes, scientists aim to identify new therapeutic targets for conditions such as Alzheimer's disease and Parkinson's disease.

Additionally, the agrochemical sector has explored 1-Butanethiol, sodiumsalt (1:1) as a precursor for synthesizing plant growth regulators and pest control agents. The compound's reactivity allows for the creation of derivatives that can influence plant hormone activity or act as attractants for beneficial insects. Such applications are crucial for developing sustainable agricultural practices that enhance crop yields while minimizing environmental impact.

The synthetic utility of 1-Butanethiol, sodiumsalt (1:1) extends beyond pharmaceuticals and agrochemicals. In materials science, researchers have employed this compound to develop novel polymers with sulfur-rich backbones. These polymers exhibit unique properties such as enhanced thermal stability and electrical conductivity, making them suitable for use in advanced electronic devices and coatings.

Recent studies have also delved into the environmental impact of 1-Butanethiol, sodiumsalt (1:1) and its derivatives. Biodegradation studies indicate that certain sulfur-containing compounds can be metabolized by microorganisms under specific conditions. This finding is significant for assessing the ecological footprint of products containing these compounds and for designing environmentally friendly synthetic routes.

The industrial production of 1-Butanethiol, sodiumsalt (1:1) has seen improvements in yield and purity over the years. Modern synthetic methods leverage catalytic processes that minimize waste and energy consumption. These advancements align with global efforts to promote green chemistry principles and reduce the environmental impact of chemical manufacturing.

Future research directions for 1-Butanethiol, sodiumsalt (1:1) include exploring its potential in nanotechnology and drug delivery systems. The compound's ability to form stable complexes with other molecules makes it a candidate for developing targeted drug delivery platforms. By integrating 1-Butanethiol, sodiumsalt (1:1) into nanocarriers, researchers aim to enhance drug bioavailability and reduce side effects.

In conclusion, 4779-86-6 represents a multifaceted compound with broad applications across multiple scientific disciplines. Its unique chemical properties make it indispensable in synthetic chemistry, pharmaceutical research, agrochemical development, and materials science. As scientific understanding progresses, 4779-86-6 will continue to play a pivotal role in advancing knowledge and innovation.

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