2-Propen-1-one, 2-methyl-3,3-bis(methylthio)-1-phenyl-

Base Information

• Chemical Name: 2-Propen-1-one, 2-methyl-3,3-bis(methylthio)-1-phenyl-
• CAS No.: 61541-58-0
• Molecular Formula: C12H14OS2
• Molecular Weight: 238.375
• DSSTox Substance ID: DTXSID60446501
• Nikkaji Number: J944.023B

Synonyms:61541-58-0;2-Propen-1-one, 2-methyl-3,3-bis(methylthio)-1-phenyl-;DTXSID60446501;alpha-Methyl-beta,beta-di(methylthio)acrylophenone;2-Methyl-3,3-bis-methylsulfanyl-1-phenyl-propenone

Chemical Property of 2-Propen-1-one, 2-methyl-3,3-bis(methylthio)-1-phenyl-

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 238.04860741
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C(SC)SC)C(=O)C1=CC=CC=C1

Technology Process of 2-Propen-1-one, 2-methyl-3,3-bis(methylthio)-1-phenyl-

There total 5 articles about 2-Propen-1-one, 2-methyl-3,3-bis(methylthio)-1-phenyl- 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: 70.0%

tert-Butyl peroxybenzoate (614-45-9) + 3,3-bis(methylthio)-1-phenylprop-2-en-1-one (13636-88-9) → 3,3-Bis(methylthio)-2-methyl-1-phenyl-2-propen-1-one (61541-58-0)

Guidance literature:

With iron(III) chloride; In N,N-dimethyl-formamide; at 120 ℃; for 20h; Schlenk technique; Inert atmosphere;

Reference yield: 62.0%

di-tert-butyl peroxide (110-05-4) + 3,3-bis(methylthio)-1-phenylprop-2-en-1-one (13636-88-9) → 3,3-Bis(methylthio)-2-methyl-1-phenyl-2-propen-1-one (61541-58-0)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; iron(III) chloride; In benzene; at 130 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1002/adsc.201700654

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 4-tercbutyl-cyclohexanone (98-53-3) + 1-phenyl-propan-1-one (93-55-0) → 2,2-dimethylpropiophenone (938-16-9) + 3,3-Bis(methylthio)-2-methyl-1-phenyl-2-propen-1-one (61541-58-0) + 2-(Bis-methylsulfanyl-methylene)-4-tert-butyl-cyclohexanone (76374-12-4) + phenyl isopropyl ketone (611-70-1)

Guidance literature:

With lithium diisopropyl amide; Multistep reaction. Further byproducts given. Yields of byproduct given; 1.) THF, 2.) THF;

DOI:10.1016/0040-4020(80)80104-9

upstream raw materials:

carbon disulfide

4-tercbutyl-cyclohexanone

1-phenyl-propan-1-one

dimethyl sulfate

Downstream raw materials:

methyl 2-benzoylpropionate

2,5-bis(methylthio)-3,7-diphenyl-6-methylpyrazolo<1,5-a>pyrimidine

Z-3-Methylthio-2-methyl-1-phenyl-2-propen-1-one

2-Acetoxymethylene-3,3-bis(methylthio)-1-phenyl-2-propen-1-one

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