4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-

Base Information

• Chemical Name: 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-
• CAS No.: 135489-11-1
• Molecular Formula: C₉H₉N₃S₃
• Molecular Weight: 255.389
• DSSTox Substance ID: DTXSID90159410
• Wikidata: Q83027733
• Mol file: 135489-11-1.mol

Synonyms:BRN 4254497;4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-;3-((Cyanomethyl)thio)-5-(propylthio)-4-isothiazolecarbonitrile;135489-11-1;C9H9N3S3;DTXSID90159410;LS-86277

Chemical Property of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-

Chemical Property:

• Vapor Pressure: 0.000114mmHg at 25°C
• Boiling Point: 336.2°Cat760mmHg
• Flash Point: 157.2°C
• Density: 1.36g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 254.99586082
• Heavy Atom Count: 15
• Complexity: 290

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCSC1=C(C(=NS1)SCC#N)C#N

Technology Process of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-

There total 1 articles about 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-Cyano-3-cyanomethylsulfanyl-isothiazole-5-thiol anion → 3-Cyanomethylsulfanyl-5-propylsulfanyl-isothiazole-4-carbonitrile (135489-11-1)

Guidance literature:

Yield given;

Reference yield: 60.0%

3-Cyanomethylsulfanyl-5-propylsulfanyl-isothiazole-4-carbonitrile (135489-11-1) → 4-Amino-3-propylsulfanyl-thieno[2,3-c]isothiazole-5-carbonitrile (135489-24-6)

Guidance literature:

With sodium ethanolate;

Downstream raw materials:

4-Amino-3-propylsulfanyl-thieno[2,3-c]isothiazole-5-carbonitrile