6-Ethynyl-4,4-dimethylthiochroman 1-oxide

Base Information

• Chemical Name: 6-Ethynyl-4,4-dimethylthiochroman 1-oxide
• CAS No.: 864841-55-4
• Molecular Formula: C₁₃H₁₄OS
• Molecular Weight: 218.32
• DSSTox Substance ID: DTXSID50470815
• Mol file: 864841-55-4.mol

Synonyms:864841-55-4;6-Ethynyl-4,4-dimethylthiochroman 1-oxide;starbld0007544;AGN-PC-00EEZ5;SCHEMBL4372175;DTXSID50470815

Chemical Property of 6-Ethynyl-4,4-dimethylthiochroman 1-oxide

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.07653624
• Heavy Atom Count: 15
• Complexity: 323

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCS(=O)C2=C1C=C(C=C2)C#C)C

Technology Process of 6-Ethynyl-4,4-dimethylthiochroman 1-oxide

There total 1 articles about 6-Ethynyl-4,4-dimethylthiochroman 1-oxide 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: 84.0%

4-(4,4-dimethylthiochroman-6yl)-2-methyl-3-butyn-2-ol S-oxide (864841-54-3) → 4,4-dimethyl-6-ethynylthiochromane S-oxide (864841-55-4) + acetone (67-64-1)

Guidance literature:

With sodium hydride; In toluene; at 110 ℃; for 1h;

Reference yield: 85.0%

4,4-dimethyl-6-ethynylthiochromane S-oxide (864841-55-4) → (4,4-dimethylthiochroman-6-yl)acetylene (118292-06-1)

Guidance literature:

With N,N-dimethyl-formamide; phosphorus trichloride; at -20 ℃; for 1h;

Reference yield: 82.5%

4,4-dimethyl-6-ethynylthiochromane S-oxide (864841-55-4) + ethyl 3-fluoro-4-iodobenzoate (1027513-43-4) → ethyl 3-fluoro-4-((4,4-dimethyl-1-oxothiochroman-6-yl)ethynyl)benzoate

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 75 ℃; for 8h; Inert atmosphere;

upstream raw materials:

4-(4,4-dimethylthiochroman-6yl)-2-methyl-3-butyn-2-ol S-oxide

Downstream raw materials:

(4,4-dimethylthiochroman-6-yl)acetylene

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