3-Methyl-2-[(2-methylphenyl)sulfanyl]cyclohexan-1-one

Base Information

• Chemical Name: 3-Methyl-2-[(2-methylphenyl)sulfanyl]cyclohexan-1-one
• CAS No.: 89816-76-2
• Molecular Formula: C14H18OS
• Molecular Weight: 234.362
• DSSTox Substance ID: DTXSID10523790
• Nikkaji Number: J2.571.227G
• Mol file: 89816-76-2.mol

Synonyms:89816-76-2;3-Methyl-2-[(2-methylphenyl)sulfanyl]cyclohexan-1-one;DTXSID10523790

Chemical Property of 3-Methyl-2-[(2-methylphenyl)sulfanyl]cyclohexan-1-one

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 234.10783637
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCC(=O)C1SC2=CC=CC=C2C

Technology Process of 3-Methyl-2-[(2-methylphenyl)sulfanyl]cyclohexan-1-one

There total 5 articles about 3-Methyl-2-[(2-methylphenyl)sulfanyl]cyclohexan-1-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: 75.0%

2-bromo-3-methylcyclohexanone (41780-49-8,97590-66-4) + 2-thiocresol (137-06-4) → 3-methyl-2-[(2-methylphenyl)sulfanyl]cyclohexanone (89816-76-2)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 4h; Heating;

DOI:10.1016/j.tetlet.2008.02.003

Reference yield:

2-thiocresol (137-06-4) + 3-Methylcyclohexanone (591-24-2,625-96-7) → 3-methyl-2-[(2-methylphenyl)sulfanyl]cyclohexanone (89816-76-2) + 5-methyl-2-[(2-methylphenyl)sulfanyl]cyclohexanone (89816-77-3)

Guidance literature:

3-Methylcyclohexanone; With bromine; acetic acid; In water; Cooling with ice;

2-thiocresol; With sodium hydroxide; In ethanol; water; at 20 ℃; for 4.5h; Inert atmosphere; Reflux;

DOI:10.1002/hlca.201100191

Reference yield:

2-bromocyclohex-2-en-1-one (50870-61-6) → 3-methyl-2-[(2-methylphenyl)sulfanyl]cyclohexanone (89816-76-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: triphenylphosphine; copper(I) bromide / toluene / 0.08 h / Inert atmosphere; Cooling with acetone-dry ice

1.2: -60 - 20 °C / Inert atmosphere

2.1: sodium hydroxide / ethanol; water / 4.5 h / 20 °C / Inert atmosphere; Reflux

With triphenylphosphine; copper(I) bromide; sodium hydroxide; In ethanol; water; toluene;

DOI:10.1002/hlca.201100191

upstream raw materials:

2-bromo-3-methylcyclohexanone

2-thiocresol

cyclohexenone

2-bromocyclohex-2-en-1-one