S-(3-Chloro-3-oxopropyl) ethanethioate

Base Information

• Chemical Name: S-(3-Chloro-3-oxopropyl) ethanethioate
• CAS No.: 41345-72-6
• Molecular Formula: C5H7ClO2S
• Molecular Weight: 166.628
• European Community (EC) Number: 896-480-1
• DSSTox Substance ID: DTXSID00513549
• Wikidata: Q82373417
• Mol file: 41345-72-6.mol

Synonyms:41345-72-6;3-(acetylsulfanyl)propanoyl chloride;S-(3-Chloro-3-oxopropyl) ethanethioate;C5H7ClO2S;3-acetylthiopropanoyl chloride;SCHEMBL4589721;3-(Acetylthio)propanoyl chloride;3-(acetylthio)propionyl chloride;3-acetylmercaptopropionyl chloride;DTXSID00513549;XEYWOETXQNDSED-UHFFFAOYSA-N;3-(acetylsulfanyl)propanoylchloride;S-acetyl-3-mercaptopropanoyl chloride;3-acetylsulfanyl-propanoic acid chloride;EN300-206928

Chemical Property of S-(3-Chloro-3-oxopropyl) ethanethioate

Chemical Property:

• Boiling Point: 218.0±23.0 °C(Predicted)
• PSA: 59.44000
• Density: 1.275±0.06 g/cm3(Predicted)
• LogP: 1.42160
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 165.9855283
• Heavy Atom Count: 9
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

3-(acetylsulfanyl)propanoylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCCC(=O)Cl

Technology Process of S-(3-Chloro-3-oxopropyl) ethanethioate

There total 2 articles about S-(3-Chloro-3-oxopropyl) 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:

acrylic acid (79-10-7) + tiolacetic acid (507-09-5) → 3-(acetylthio)propanoyl chloride (41345-72-6)

Guidance literature:

With thionyl chloride;

Reference yield:

3-acetylsulfanyl-propionic acid (41345-70-4) → 3-(acetylthio)propanoyl chloride (41345-72-6)

Guidance literature:

With thionyl chloride;

DOI:10.1002/hlca.19570400714

Reference yield: 92.0%

3-(acetylthio)propanoyl chloride (41345-72-6) + 2,3-Dihydro-1H-isoindole-1-carboxylic acid tert-butyl ester; hydrochloride (96325-07-4) → 2-[3-(acetylthio)-1-oxopropyl]-2,3-dihydro-1H-isoindole-1-carboxylic acid, 1,1-dimethylethyl ester (103733-53-5)

Guidance literature:

With pyridine; In tetrahydrofuran; 1.) 1 h, 0 deg C, 2.) 4 h, RT;

DOI:10.1021/jm00160a026

upstream raw materials:

3-acetylsulfanyl-propionic acid

acrylic acid

tiolacetic acid

Downstream raw materials:

N-(4-acetylmercapto-2-oxo-butyl)-phthalimide

β-Chlorsulfenylpropionylchlorid

1-(3'-acetylthiopropionyl)-cis-2,5-piperidinecarboxylic acid

1-(3'-acetylthiopropionyl)-trans-2,5-piperidinedicarboxylic acid