Methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate
• CAS No.: 175201-84-0
• Molecular Formula: C₁₀H₁₂O₃S₂
• Molecular Weight: 244.335
• DSSTox Substance ID: DTXSID10381019
• Wikidata: Q82171585
• Mol file: 175201-84-0.mol

Synonyms:175201-84-0;methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate;methyl 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylate;methyl 4-acetyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate;2-Thiophenecarboxylic acid, 4-acetyl-3-methyl-5-(methylthio)-, methyl ester;HMS554I20;Maybridge1_004596;DTXSID10381019;NVFCQMZCVXQVON-UHFFFAOYSA-N;MFCD00052751;AKOS015908618;CCG-251951;FT-0628608;W-206148;BRD-K43001253-001-01-4;4-Acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carboxylic acid methyl ester

Chemical Property of Methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 1.34E-05mmHg at 25°C
• Boiling Point: 367.7°C at 760 mmHg
• Flash Point: 176.2°C
• PSA: 96.91000
• Density: 1.27g/cm³
• LogP: 2.76760
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 244.02278659
• Heavy Atom Count: 15
• Complexity: 267

Purity/Quality:

99% ^*data from raw suppliers

4-Acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carboxylicacidmethylester 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC(=C1C(=O)C)SC)C(=O)OC

Technology Process of Methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate

There total 2 articles about Methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate 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: 82.0%

3-[di(methylthio)methylene]pentane-2,4-dione (15908-50-6) + methyl diazoacetate (6832-16-2) → methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate (175201-84-0)

Guidance literature:

With copper dichloride; In toluene; acetonitrile; at 60 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.joc.9b02982

Reference yield: 74.0%

→ methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate (175201-84-0)

Guidance literature:

With copper(l) iodide; In 1,4-dioxane; at 25 ℃; for 24h; Schlenk technique; Inert atmosphere;

upstream raw materials:

3-[di(methylthio)methylene]pentane-2,4-dione

methyl diazoacetate