3-(1,3-Dithian-2-ylidene)pentane-2,4-dione

Base Information

• Chemical Name: 3-(1,3-Dithian-2-ylidene)pentane-2,4-dione
• CAS No.: 55727-23-6
• Molecular Formula: C9H12O2S2
• Molecular Weight: 216.325
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40350531
• Nikkaji Number: J1.979.765A
• Wikidata: Q82126517
• ChEMBL ID: CHEMBL32500
• Mol file: 55727-23-6.mol

Synonyms:55727-23-6;3-(1,3-dithian-2-ylidene)pentane-2,4-dione;3-(1,3-Dithian-2-ylidene)-2,4-pentanedione;C9H12O2S2;CHEMBL32500;SCHEMBL5922461;3-(1,3-DITHIAN-2-YLIDENE)-PENTANE-2,4-DIONE;DTXSID40350531;PGPIRMKKHQOWIK-UHFFFAOYSA-N;MFCD01096981;AKOS004909299;NCGC00333027-01;AS-65844;CS-0248643;D4208;FT-0667724;EN300-40817;T71056;AB01328648-02;Z414323656

Chemical Property of 3-(1,3-Dithian-2-ylidene)pentane-2,4-dione

Chemical Property:

• Vapor Pressure: 3.34E-06mmHg at 25°C
• Melting Point: 101.0 to 105.0 °C
• Boiling Point: 387.2oC at 760 mmHg
• Flash Point: 175.7oC
• PSA: 84.74000
• Density: 1.239g/cm3
• LogP: 2.24610
• Solubility.: DMSO, Methanol
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.02787197
• Heavy Atom Count: 13
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

3-(1,3-Dithian-2-ylidene)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(=C1SCCCS1)C(=O)C
• Uses: A sulfur heterocycle as liver protectant.

Technology Process of 3-(1,3-Dithian-2-ylidene)pentane-2,4-dione

There total 5 articles about 3-(1,3-Dithian-2-ylidene)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: 100.0%

carbon disulfide (75-15-0,12122-00-8) + 1,3-dibromo-propane (109-64-8) + acetylacetone (123-54-6,81235-32-7) → 3‐(1,3-dithiane-2-yl)pentane-2,4-dione (55727-23-6)

Guidance literature:

With potassium carbonate;

DOI:10.1055/s-2004-822892

Reference yield: 97.0%

methanol (67-56-1) + 4-nitrobenzaldehdye (555-16-8) + 2,4-dichloro-3-(1,3-propylenedithio-methylene)-penta-1,4-diene (628300-14-1) → 4-nitrobenzaldehyde dimethyl acetal (881-67-4) + 3‐(1,3-dithiane-2-yl)pentane-2,4-dione (55727-23-6)

Guidance literature:

at 20 ℃; for 0.333333h;

DOI:10.1021/jo034702t

Reference yield: 76.0%

2-(2-chloropent-1-en-4-yn-3-ylidene)-1,3-dithiane (845776-96-7) → 3‐(1,3-dithiane-2-yl)pentane-2,4-dione (55727-23-6)

Guidance literature:

With sulfuric acid; In ethanol; at 20 ℃;

DOI:10.1055/s-2004-834901

upstream raw materials:

carbon disulfide

1,3-dibromo-propane

acetylacetone

methanol

Downstream raw materials:

4-(2-methyl-1,3-dithian-2-yl)aniline

3,5-dimethyl-4-(1,3-dithian-2-yl)-1-phenylpyrazole

3,5-dimethyl-4-(1,3-dithian-2-yl)-1H-pyrazole

3,5-dimethyl-1H-pyrazole-4-carbaldehyde