3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one

Base Information

• Chemical Name: 3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
• CAS No.: 168279-57-0
• Molecular Formula: C9H10OS2
• Molecular Weight: 198.30500
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00438187
• Nikkaji Number: J706.076I
• ChEMBL ID: CHEMBL131022
• Mol file: 168279-57-0.mol

Synonyms:3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one;168279-57-0;3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one;Benzo[c]thiophen-4(5H)-one, 6,7-dihydro-3-(methylthio)-;3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one;CHEMBL131022;SCHEMBL7364727;DTXSID00438187;HXBFYPGUFUUNLO-UHFFFAOYSA-N;AKOS006274910;BS-49584;CS-0196848;E77991;A882181

Chemical Property of 3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one

Chemical Property:

• Boiling Point: 335.6±42.0 °C(Predicted)
• PSA: 70.61000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 2.98900
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 198.01730729
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C2C(=CS1)CCCC2=O

Technology Process of 3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one

There total 3 articles about 3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one 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: 45.0%

3-methylthio-4,5,6,7-tetrahydro-1-benzothiophene-4-one-1-carboxylic acid (168279-58-1) → 3-methylthio-5,6,7,8-tetrahydro benzothiophene-4-one (168279-57-0)

Guidance literature:

With quinoline; at 225 ℃; Sealed tube; Inert atmosphere;

Reference yield:

1,3-cylohexanedione (504-02-9) → 3-methylthio-5,6,7,8-tetrahydro benzothiophene-4-one (168279-57-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) K₂CO₃

2: NaOH / ethanol / 2 h / Heating

3: copper bronze / quinoline / 0.75 h / Heating

With sodium hydroxide; copper; potassium carbonate; In quinoline; ethanol;

DOI:10.1080/00397919508015449

Reference yield:

4,5,6,7-tetrahydro-3-methylthio-4-oxobenzo[c]thiophene-1-carboxylic Acid Ethyl Ester (168279-54-7) → 3-methylthio-5,6,7,8-tetrahydro benzothiophene-4-one (168279-57-0)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH / ethanol / 2 h / Heating

2: copper bronze / quinoline / 0.75 h / Heating

With sodium hydroxide; copper; In quinoline; ethanol;

DOI:10.1080/00397919508015449

upstream raw materials:

3-methylthio-4,5,6,7-tetrahydro-1-benzothiophene-4-one-1-carboxylic acid

1,3-cylohexanedione

4,5,6,7-tetrahydro-3-methylthio-4-oxobenzo[c]thiophene-1-carboxylic Acid Ethyl Ester