S-Methyl cyclohex-1-ene-1-carbothioate

Base Information

• Chemical Name: S-Methyl cyclohex-1-ene-1-carbothioate
• CAS No.: 5828-09-1
• Molecular Formula: C8H12OS
• Molecular Weight: 156.249
• DSSTox Substance ID: DTXSID80514796
• Wikidata: Q82375331
• Mol file: 5828-09-1.mol

Synonyms:S-Methyl cyclohex-1-ene-1-carbothioate;5828-09-1;DTXSID80514796

Chemical Property of S-Methyl cyclohex-1-ene-1-carbothioate

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.06088618
• Heavy Atom Count: 10
• Complexity: 161

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=O)C1=CCCCC1

Technology Process of S-Methyl cyclohex-1-ene-1-carbothioate

There total 3 articles about S-Methyl cyclohex-1-ene-1-carbothioate 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%

2-cyclohexanol (15081-74-0) → S-Methyl cyclohexene-1-thiocarboxylate (5828-09-1)

Guidance literature:

With boron trifluoride diethyl etherate; water; 1) ether, room temp., 5 min, 2) reflux, 16 h;

DOI:10.1021/jo00174a032

Reference yield: 24.0%

2-cyclohexanol (15081-74-0) → S-Methyl cyclohexene-1-thiocarboxylate (5828-09-1) + 1--2-(methylthio)cyclohexane (15089-10-8)

Guidance literature:

With tetrafluoroboric acid; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(00)87696-0 DOI:10.1021/jo00191a027

Reference yield:

2-(bis-methylsulfanyl-methylene)-cyclohexanone (17649-90-0) → S-Methyl cyclohexene-1-thiocarboxylate (5828-09-1)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBH₄ / methanol / 0.5 h / Ambient temperature

2: 70 percent / 1) BF₃*Et₂O, 2) H₂O / 1) ether, room temp., 5 min, 2) reflux, 16 h

With sodium tetrahydroborate; boron trifluoride diethyl etherate; water; In methanol;

DOI:10.1021/jo00174a032

upstream raw materials:

2-cyclohexanol

2-(bis-methylsulfanyl-methylene)-cyclohexanone