1-Methylthio-3-buten-1-yne

Base Information

• Chemical Name: 1-Methylthio-3-buten-1-yne
• CAS No.: 13030-50-7
• Molecular Formula: C5H6 S
• Molecular Weight: 98.1686
• DSSTox Substance ID: DTXSID50156445
• Wikidata: Q83024509
• Mol file: 13030-50-7.mol

Synonyms:1-Methylthio-3-buten-1-yne;13030-50-7;4-methylsulfanylbut-1-en-3-yne;methylthiobutenyne;1-buten-3-yne, 4-(methylthio)-;4-(methylthio)but-1-en-3-yne;But-3-en-1-ynyl methyl sulfide;DTXSID50156445;HIWIEVWZTYIZRX-UHFFFAOYSA-N;InChI=1/C5H6S/c1-3-4-5-6-2/h3H,1H2,2H

Chemical Property of 1-Methylthio-3-buten-1-yne

Chemical Property:

• Vapor Pressure: 13.8mmHg at 25°C
• Boiling Point: 126.9°Cat760mmHg
• Flash Point: 27.3°C
• PSA: 25.30000
• Density: 0.949g/cm³
• LogP: 1.49630
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 98.01902136
• Heavy Atom Count: 6
• Complexity: 91

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC#CC=C

Technology Process of 1-Methylthio-3-buten-1-yne

There total 3 articles about 1-Methylthio-3-buten-1-yne 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:

1-methylthio-4-methoxy-2-butyne → 1-methylthio-3-buten-1-yne (13030-50-7) + 1-methylthio-4-methoxy-1-butyne

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; Yield given. Yields of byproduct given;

Reference yield:

3-buten-1-yne (689-97-4) + methyl iodide (74-88-4) → 1-methylthio-3-buten-1-yne (13030-50-7)

Guidance literature:

Multistep reaction; (i) NaNH₂, liq. NH₃, (ii) sulfur, (iii) /BRN= 969135/;

Reference yield:

→ 1-methylthio-3-buten-1-yne (13030-50-7)

Guidance literature:

Iotsich-Komplex (Vinylacetylen, Mg in Diethylether), Methyl-sulfenylchlorid;

upstream raw materials:

3-buten-1-yne

methyl iodide

Downstream raw materials:

methyl octyl sulfide

5-methylsulfanylethynyl-3-phenyl-4,5-dihydro-isoxazole

Refernces

• 1、 Garst, M. E.,Arrhenius, P.. "THE EFFICIENT PREPARATION AND DIELS-ALDER REACTIONS OF 1,2-BIS-1,3-BUTADIENE". . p. 481 - 488. Retrieved 2007/10/02.