S-4-Cyanobenzyl ethanethioate

Base Information

• Chemical Name: S-4-Cyanobenzyl ethanethioate
• CAS No.: 643750-00-9
• Molecular Formula: C10H9NOS
• Molecular Weight: 191.254
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90477262
• Nikkaji Number: J1.971.252D
• Wikidata: Q82309637
• Mol file: 643750-00-9.mol

Synonyms:S-4-Cyanobenzyl ethanethioate;643750-00-9;S-[(4-Cyanophenyl)methyl] ethanethioate;Thioacetic acid S-(4-cyano-benzyl) ester;s-(4-cyanobenzyl) ethanethioate;S-4-Cyanobenzylethanethioate;SCHEMBL6091888;DTXSID90477262;AKOS024462994;AM101075;A867890

Chemical Property of S-4-Cyanobenzyl ethanethioate

Chemical Property:

• PSA: 66.16000
• LogP: 2.33798
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 191.04048508
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

S-4-Cyanobenzylethanethioate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC1=CC=C(C=C1)C#N

Technology Process of S-4-Cyanobenzyl ethanethioate

There total 3 articles about S-4-Cyanobenzyl ethanethioate 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: 97.0%

4-cyanobenzyl bromide (17201-43-3) + potassium thioacetate (10387-40-3) → 4-cyanobenzyl thioacetate (643750-00-9)

Guidance literature:

With silica gel; In benzene; at 20 ℃; for 1h;

DOI:10.1081/SCC-120025193

Reference yield:

4-cyanobenzyl bromide (17201-43-3) + tiolacetic acid (507-09-5) → 4-cyanobenzyl thioacetate (643750-00-9)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

Reference yield:

potassium thioacetate (10387-40-3) → 4-cyanobenzyl thioacetate (643750-00-9)

Guidance literature:

In N,N-dimethyl-formamide; at 70 ℃;

DOI:10.1002/adsc.202000851

upstream raw materials:

4-cyanobenzyl bromide

potassium thioacetate

tiolacetic acid

Downstream raw materials:

4,4'-(disulfanediylbis(methylene))dibenzonitrile

2-[(4-cyanobenzyl)thio]-3-[4-(2-(4-[(methylsulfonyl)oxy]phenoxy)ethyl)phenyl] propanoic acid

4-(sulfanylmethyl)benzonitrile

Refernces

• 1、 Sohn, Chang Ho,Chung, Cheol K.,Yin, Sheng,Ramachandran, Prasanna,Loo, Joseph A.,Beauchamp, J. L.. "Probing the mechanism of electron capture and electron transfer dissociation using tags with variable electron affinity". experimental part. p. 5444 - 5459. Retrieved 2009/09/25.
• 2、 Aoyama, Tadashi,Takido, Toshio,Kodomari, Mitsuo. "A Convenient Synthesis of Thioacetates and Thiobenzoates Using Silica-Gel Supported Potassium Thioacetate". . p. 3817 - 3824. Retrieved 2007/10/03.