3-[Bis(methylsulfanyl)methylidene]pentane-2,4-dione

Base Information

• Chemical Name: 3-[Bis(methylsulfanyl)methylidene]pentane-2,4-dione
• CAS No.: 15908-50-6
• Molecular Formula: C8H12 O2 S2
• Molecular Weight: 204.314
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50381018
• Nikkaji Number: J371.771B
• Wikidata: Q82171584
• Mol file: 15908-50-6.mol

Synonyms:15908-50-6;3-[bis(methylsulfanyl)methylidene]pentane-2,4-dione;3-[bis(methylsulfanyl)methylene]-2,4-pentanedione;3-[Di(Methylthio)methylidene]pentane-2,4-dione;3-(bis(methylthio)methylene)pentane-2,4-dione;3-[Bis(methylthio)methylene]pentane-2,4-dione;2,4-Pentanedione, 3-[bis(methylthio)methylene]-;3-(dimethylthiomethylene)pentane-2,4-dione;2,4-Pentanedione,3-[bis(methylthio)methylene]-;SCHEMBL6391276;DTXSID50381018;XWXZIOSTOJKWSB-UHFFFAOYSA-N;BBL023077;MFCD00067944;STL088614;AKOS000114060;CS-0320869;FT-0614836;4,4-Bis(methylthio)-3-acetyl-3-butene-2-one;E84717;5X-0811;AO-476/41839667;3-(bis-methylsulfanyl-methylene)-pentane-2,4-dione

Chemical Property of 3-[Bis(methylsulfanyl)methylidene]pentane-2,4-dione

Chemical Property:

• Vapor Pressure: 4.17E-05mmHg at 25°C
• Melting Point: 61 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 351.2°Cat760mmHg
• Flash Point: 155.7°C
• PSA: 84.74000
• Density: 1.16g/cm³
• LogP: 2.10200
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 204.02787197
• Heavy Atom Count: 12
• Complexity: 209

Purity/Quality:

98%Min ^*data from raw suppliers

3-[bis(methylsulfanyl)methylidene]pentane-2,4-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-[Bis(methylsulfanyl)methylidene]pentane-2,4-dione

There total 6 articles about 3-[Bis(methylsulfanyl)methylidene]pentane-2,4-dione 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: 98.0%

carbon disulfide (75-15-0,12122-00-8) + acetylacetone (123-54-6,81235-32-7) + methyl iodide (74-88-4) → 3-[di(methylthio)methylene]pentane-2,4-dione (15908-50-6)

Guidance literature:

With potassium carbonate; tetrabutylammomium bromide; In benzene; at 60 ℃; for 3h;

DOI:10.1055/s-1994-25425

Reference yield: 83.0%

acetylacetone (123-54-6,81235-32-7) + methyl iodide (74-88-4) → 3-[di(methylthio)methylene]pentane-2,4-dione (15908-50-6)

Guidance literature:

With carbon disulfide; potassium carbonate; In ethyl acetate; N,N-dimethyl-formamide;

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + acetylacetone (123-54-6,81235-32-7) → 3-[di(methylthio)methylene]pentane-2,4-dione (15908-50-6)

Guidance literature:

carbon disulfide; acetylacetone; With tetrabutylammomium bromide; potassium carbonate; In water; at 20 ℃; for 1h;

Me-X, X = Hal; In water; at 20 ℃; for 8.25h; Further stages.;

DOI:10.1021/jo801406p

upstream raw materials:

carbon disulfide

acetylacetone

methyl iodide

3-(bis-methylsulfanyl-methylene)-2,4-dichloro-penta-1,4-diene

Downstream raw materials:

5-Acetyl-6-methyl-4-methylsulfanyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile

1-(imidazolidin-2-ylidene)-propan-2-one

(E)-2-(Acetylmethylene)-1-methylimidazolidine

2-amino-4-methylthio-1H-imidazole