S-Allyl ethanethioate

Base Information

• Chemical Name: S-Allyl ethanethioate
• CAS No.: 23973-51-5
• Molecular Formula: C5H8OS
• Molecular Weight: 116.184
• Hs Code.: 2930909090
• NSC Number: 609696
• DSSTox Substance ID: DTXSID601307253
• Nikkaji Number: J1.033.184F
• ChEMBL ID: CHEMBL1978794
• Mol file: 23973-51-5.mol

Synonyms:Allylthioacetate;NSC609696;S-Allyl ethanethioate;Thioacetic acid S-allyl ester;SCHEMBL1445277;S-2-Propen-1-yl ethanethioate;CHEMBL1978794;DTXSID601307253;AKOS015950854;NSC-609696;NCI60_004770

Chemical Property of S-Allyl ethanethioate

Chemical Property:

• Boiling Point: 132 °C at 760 mmHg
• Flash Point: 30.5 °C
• PSA: 55.15000
• Density: 0.99 g/cm³
• LogP: 1.71050
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.02958605
• Heavy Atom Count: 7
• Complexity: 78.1

Purity/Quality:

99% ^*data from raw suppliers

ALLYL THIOACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC=C

Technology Process of S-Allyl ethanethioate

There total 13 articles about S-Allyl 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: 96.0%

allyl alcohol (107-18-6) + tiolacetic acid (507-09-5) → S-allyl ethanethioate (23973-51-5)

Guidance literature:

With [CpRu(η3-C3H5)QA]PF6; In dichloromethane; at 30 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c0cc00096e

Reference yield: 95.0%

3-chloroprop-1-ene (107-05-1) + tiolacetic acid (507-09-5) → S-allyl ethanethioate (23973-51-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/ja8026168

Reference yield: 92.0%

allyl mesylate (6728-21-8) → S-allyl ethanethioate (23973-51-5)

Guidance literature:

With potassium carbonate; In water; at 40 ℃; for 2h; Green chemistry;

DOI:10.1039/c8ob01896k

upstream raw materials:

thioacetic acid S-(2,3-dichloro-propyl ester)

prop-2-ene-1-thiol

acetic anhydride

sodium thioacetate

Downstream raw materials:

prop-2-ene-1-thiol

diallyl disulphide

S-(1,7-dioxo-1,7-diphenylheptan)-4-yl O-ethyl carbonodithioate

allylsulfonyl chloride

Refernces

• 1、 Olivito,Costanzo,Di Gioia,Nardi,Oliverio,Procopio. "Efficient synthesis of organic thioacetates in water". supporting information. p. 7753 - 7759. Retrieved 2018/11/02.
• 2、 -. "Method of manufacturing compds. Allylnaphthol". Paragraph 0057; 0062. . Retrieved 2018/06/26.