3-(Methylsulfanyl)-1-benzothiophene

Base Information

• Chemical Name: 3-(Methylsulfanyl)-1-benzothiophene
• CAS No.: 22316-03-6
• Molecular Formula: C9H8S2
• Molecular Weight: 180.295
• DSSTox Substance ID: DTXSID70497706
• Wikidata: Q82347421
• Mol file: 22316-03-6.mol

Synonyms:3-methylthiobenzothiophene;22316-03-6;SCHEMBL13127777;DTXSID70497706;3-(Methylsulfanyl)-1-benzothiophene

Chemical Property of 3-(Methylsulfanyl)-1-benzothiophene

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.00674260
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CSC2=CC=CC=C21

Technology Process of 3-(Methylsulfanyl)-1-benzothiophene

There total 2 articles about 3-(Methylsulfanyl)-1-benzothiophene 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: 65.0%

N-(methylthio)phthalimide (40167-20-2) + Benzo[b]thiophene (95-15-8,11095-43-5) → 3-(Methylthio)benzothiophen (22316-03-6)

Guidance literature:

With magnesium bromide; In N,N-dimethyl acetamide; at 90 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.8b02038

Reference yield: 49.0%

benzo[b]thiophene-3-carbonitrile (24434-84-2) + 1-methoxy-4-methylsulfanyl-benzene (1879-16-9) → 3-(Methylthio)benzothiophen (22316-03-6)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 1,2-bis-(dicyclohexylphosphino)ethane; In o-xylene; at 140 ℃; for 24h; Glovebox; Inert atmosphere;

DOI:10.1021/jacs.1c00529

Reference yield: 92.0%

styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + 3-(Methylthio)benzothiophen (22316-03-6) → (E)-3-(methylthio)-4-styrylbenzo[b]thiophene

Guidance literature:

With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper(II) acetate monohydrate; In 1,2-dichloro-ethane; at 95 ℃; for 12h; regioselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.8b02038

upstream raw materials:

N-(methylthio)phthalimide

Benzo[b]thiophene

benzo[b]thiophene-3-carbonitrile

1-methoxy-4-methylsulfanyl-benzene

Downstream raw materials:

Benzo[b]thiophene

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