Thieno(3,2-d)isothiazole-5-carbonitrile, 4-amino-3-(((4-fluorophenyl)methyl)thio)-

Base Information

• Chemical Name: Thieno(3,2-d)isothiazole-5-carbonitrile, 4-amino-3-(((4-fluorophenyl)methyl)thio)-
• CAS No.: 135518-34-2
• Molecular Formula: C13H8 F N3 S3
• Molecular Weight: 321.4161
• DSSTox Substance ID: DTXSID10159437
• Wikidata: Q83027766
• Mol file: 135518-34-2.mol

Synonyms:BRN 4266404;135518-34-2;Thieno(3,2-d)isothiazole-5-carbonitrile, 4-amino-3-(((4-fluorophenyl)methyl)thio)-;4-Amino-3-(((4-fluorophenyl)methyl)thio)thieno(3,2-d)isothiazole-5-carbonitrile;DTXSID10159437;LS-152367

Chemical Property of Thieno(3,2-d)isothiazole-5-carbonitrile, 4-amino-3-(((4-fluorophenyl)methyl)thio)-

Chemical Property:

• Vapor Pressure: 2.88E-09mmHg at 25°C
• Boiling Point: 477.1°C at 760 mmHg
• Flash Point: 242.3°C
• Density: 1.56g/cm³
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 320.98643895
• Heavy Atom Count: 20
• Complexity: 394

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC2=NSC3=C2C(=C(S3)C#N)N)F

Technology Process of Thieno(3,2-d)isothiazole-5-carbonitrile, 4-amino-3-(((4-fluorophenyl)methyl)thio)-

There total 2 articles about Thieno(3,2-d)isothiazole-5-carbonitrile, 4-amino-3-(((4-fluorophenyl)methyl)thio)- 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: 45.0%

5-Cyanomethylsulfanyl-3-(4-fluoro-benzylsulfanyl)-isothiazole-4-carbonitrile (135489-20-2) → 4-Amino-3-(4-fluoro-benzylsulfanyl)-thieno[3,2-d]isothiazole-5-carbonitrile (135518-34-2)

Guidance literature:

With sodium ethanolate;

Reference yield:

4-Cyano-3-(4-fluoro-benzylsulfanyl)-isothiazole-5-thiol anion → 4-Amino-3-(4-fluoro-benzylsulfanyl)-thieno[3,2-d]isothiazole-5-carbonitrile (135518-34-2)

Guidance literature:

Multi-step reaction with 2 steps

2: 45 percent / EtONa

With sodium ethanolate;

Reference yield: 80.0%

4-Amino-3-(4-fluoro-benzylsulfanyl)-thieno[3,2-d]isothiazole-5-carbonitrile (135518-34-2) → 4-Chloro-8-(4-fluoro-benzylsulfanyl)-isothiazolo[4',5':4,5]thieno[3,2-d][1,2,3]triazine (135489-10-0)

Guidance literature:

With hydrogenchloride; sodium nitrite; In acetic acid; for 2h;

upstream raw materials:

5-Cyanomethylsulfanyl-3-(4-fluoro-benzylsulfanyl)-isothiazole-4-carbonitrile

Downstream raw materials:

4-Chloro-8-(4-fluoro-benzylsulfanyl)-isothiazolo[4',5':4,5]thieno[3,2-d][1,2,3]triazine

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