Cas no 40771-41-3 (5-Chloropyridine-2(1H)-thione)

5-Chloropyridine-2(1H)-thione is a heterocyclic compound featuring a chlorinated pyridine core with a thione functional group at the 2-position. This structure imparts reactivity suitable for applications in organic synthesis, particularly as a building block for pharmaceuticals, agrochemicals, and coordination chemistry. The presence of both chlorine and sulfur functionalities enhances its utility in nucleophilic substitution and metal-complexing reactions. Its stability under standard conditions and well-defined reactivity profile make it a valuable intermediate for constructing more complex molecular architectures. The compound is typically handled under controlled conditions due to its potential sensitivity to moisture and light.
5-Chloropyridine-2(1H)-thione structure
5-Chloropyridine-2(1H)-thione structure
Product Name:5-Chloropyridine-2(1H)-thione
CAS No:40771-41-3
MF:C5H4ClNS
MW:145.609958648682
MDL:MFCD00661468
CID:55287
PubChem ID:3843730
Update Time:2025-08-05

5-Chloropyridine-2(1H)-thione Chemical and Physical Properties

Names and Identifiers

    • 5-Chloropyridine-2-thiol
    • 3-Chloro-6-mercaptopyridine
    • 5-chloro-1H-pyridine-2-thione
    • 5-Chloro-2-pyridinethiol
    • 2-mercapto-5-chloro-pyridine
    • 5-Chloro-2-mercaptopyridine
    • 5-chloropyridin-2-thiol
    • 5-Chlor-pyridin-2-thiol
    • FNXPASNYGUMVGZ-UHFFFAOYSA-N
    • AKOS000145571
    • AMY6289
    • AKOS024462585
    • J-517411
    • 5-Chloropyridine-2-thiol, 95%
    • CB-0702
    • SCHEMBL421803
    • 40771-41-3
    • FT-0680886
    • DTXSID90397198
    • MFCD00661468
    • CS-0156766
    • 2(1H)-Pyridinethione, 5-chloro-
    • EN300-31463
    • Z271138142
    • SB52343
    • 5-Chloropyridine-2(1H)-thione
    • DB-082015
    • AJ-333/25006271
    • 5-chloropyridin-2-yl hydrosulfide
    • MDL: MFCD00661468
    • Inchi: 1S/C5H4ClNS/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
    • InChI Key: FNXPASNYGUMVGZ-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(NC=1)=S

Computed Properties

  • Exact Mass: 144.97500
  • Monoisotopic Mass: 144.975
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 0
  • Complexity: 171
  • 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
  • Topological Polar Surface Area: 44.1A^2
  • XLogP3: 1.2

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.4
  • Melting Point: 187-192?°C
  • Boiling Point: 183.5°Cat760mmHg
  • Flash Point: 64.8°C
  • Refractive Index: 1.615
  • PSA: 51.69000
  • LogP: 2.02370
  • Vapor Pressure: 0.1±0.4 mmHg at 25°C

5-Chloropyridine-2(1H)-thione Security Information

5-Chloropyridine-2(1H)-thione Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

5-Chloropyridine-2(1H)-thione Pricemore >>

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5-Chloropyridine-2(1H)-thione Production Method

5-Chloropyridine-2(1H)-thione Related Literature

Additional information on 5-Chloropyridine-2(1H)-thione

Comprehensive Guide to 5-Chloropyridine-2(1H)-thione (CAS No. 40771-41-3): Properties, Applications, and Research Insights

5-Chloropyridine-2(1H)-thione (CAS No. 40771-41-3) is a heterocyclic compound with significant relevance in pharmaceutical and agrochemical research. This sulfur-containing derivative of pyridine has garnered attention due to its unique structural features and versatile reactivity. The compound's molecular formula (C5H4ClNS) and thione functional group make it a valuable intermediate in organic synthesis, particularly in the development of bioactive molecules and specialty chemicals.

Recent studies highlight the growing interest in 5-Chloropyridine-2(1H)-thione for its potential applications in drug discovery. Researchers are exploring its role as a building block for antimicrobial agents and enzyme inhibitors, aligning with the global demand for novel therapeutic compounds. The compound's chloro-substituted pyridine core enhances its electrophilic character, enabling diverse cross-coupling reactions—a topic frequently searched in organic chemistry forums and AI-driven synthesis platforms.

From an industrial perspective, CAS No. 40771-41-3 is utilized in the synthesis of crop protection chemicals, addressing the agricultural sector's need for sustainable pest control solutions. Its compatibility with green chemistry principles (e.g., atom economy and reduced waste) resonates with current trends in eco-friendly synthesis. Analytical techniques like HPLC and NMR spectroscopy are commonly employed to characterize this compound, as evidenced by its spectral data frequently queried in scientific databases.

The stability of 5-Chloropyridine-2(1H)-thione under varying pH conditions makes it suitable for material science applications, including the design of functional polymers. Questions about its solubility in polar solvents (e.g., DMSO or methanol) and storage recommendations (typically under inert atmospheres) are recurring topics in chemical supplier FAQs. Additionally, its tautomeric equilibrium between thione and thiol forms is a subject of theoretical studies, often discussed in computational chemistry circles.

Innovations in catalytic methodologies have further expanded the utility of this compound. For instance, its use in palladium-catalyzed reactions aligns with the pharmaceutical industry's focus on efficient synthetic routes. Safety data sheets emphasize standard laboratory precautions, though its classification remains compliant with international chemical regulations. As interest grows in heterocyclic chemistry, CAS 40771-41-3 continues to be a benchmark for studying structure-activity relationships in medicinal chemistry.

In summary, 5-Chloropyridine-2(1H)-thione exemplifies the intersection of fundamental research and applied science. Its multifaceted applications—from small-molecule drugs to advanced materials—reflect broader trends in precision chemistry. Future research may explore its nanoscale interactions or bioconjugation potential, areas gaining traction in high-impact journals and grant-funded projects.

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