S-phenyl pyrazine-2-carbothioate

Base Information

• Chemical Name: S-phenyl pyrazine-2-carbothioate
• CAS No.: 121761-15-7
• Molecular Formula: C11H8 N2 O S
• Molecular Weight: 216.263
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30397430
• Nikkaji Number: J1.478.148J
• Wikidata: Q82198754
• Mol file: 121761-15-7.mol

Synonyms:S-phenyl pyrazine-2-carbothioate;121761-15-7;S-Phenylpyrazine-2-carbothioate;Pyrazine-2-carbothioic acid, S-phenyl ester;(phenylsulfanyl)(pyrazin-2-yl)methanone;DTXSID30397430;AKOS015854292;Pyrazinecarbothioic acid S-phenyl ester;2-Pyrazinecarbothioicacid,s-phenyl ester;2-pyrazinecarbothioic acid S-phenyl ester;FT-0642972;A804783

Chemical Property of S-phenyl pyrazine-2-carbothioate

Chemical Property:

• Vapor Pressure: 5.51E-05mmHg at 25°C
• Boiling Point: 347.1°Cat760mmHg
• Flash Point: 163.7°C
• PSA: 68.15000
• Density: 1.31g/cm³
• LogP: 2.40910
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 216.03573406
• Heavy Atom Count: 15
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

S-PhenylPyrazine-2-carbothioate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC(=O)C2=NC=CN=C2

Technology Process of S-phenyl pyrazine-2-carbothioate

There total 2 articles about S-phenyl pyrazine-2-carbothioate 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: 48.0%

2-pyrazylcarboxylic acid (98-97-5) + diphenyldisulfane (882-33-7) → pyrazine-2-carbothioic acid S-phenyl ester (121761-15-7)

Guidance literature:

With triethylphosphine; In tetrahydrofuran; at 20 ℃; for 8h;

DOI:10.1021/ja005613q

Reference yield:

pyrazinoyl chloride (19847-10-0) + thiophenol (108-98-5) → pyrazine-2-carbothioic acid S-phenyl ester (121761-15-7)

Guidance literature:

With pyridine;

DOI:10.1112/S0024609300007499

Reference yield: 81.0%

pyrazine-2-carbothioic acid S-phenyl ester (121761-15-7) + trans-2-phenylvinylboronic acid (6783-05-7) → (E)-3-phenyl-1-(pyrazin-2-yl)prop-2-en-1-one (74475-90-4)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; copper(I) thiophene-2-carboxylate; trifuran-2-yl-phosphane; In tetrahydrofuran; at 50 ℃; for 18h;

DOI:10.1021/ja005613q

upstream raw materials:

pyrazinoyl chloride

thiophenol

2-pyrazylcarboxylic acid

diphenyldisulfane

Downstream raw materials:

(E)-3-phenyl-1-(pyrazin-2-yl)prop-2-en-1-one

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