4-Phenyl-5-ethyl-3H-1,2-dithiol-3-thione

Base Information

• Chemical Name: 4-Phenyl-5-ethyl-3H-1,2-dithiol-3-thione
• CAS No.: 146252-75-7
• Molecular Formula: C₁₁H₁₀S₃
• Molecular Weight: 238.398
• DSSTox Substance ID: DTXSID80876301
• Nikkaji Number: J687.653F
• Wikidata: Q82857913

Synonyms:SCHEMBL8684143;DTXSID80876301;146252-75-7;5-Ethyl-4-phenyl-1,2-dithiole-3-thione;4-Phenyl-5-ethyl-3H-1,2-dithiol-3-thione

Chemical Property of 4-Phenyl-5-ethyl-3H-1,2-dithiol-3-thione

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.99446384
• Heavy Atom Count: 14
• Complexity: 262

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=C(C(=S)SS1)C2=CC=CC=C2

Technology Process of 4-Phenyl-5-ethyl-3H-1,2-dithiol-3-thione

There total 2 articles about 4-Phenyl-5-ethyl-3H-1,2-dithiol-3-thione 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: 66.0%

ethyl 2-phenyl-3-oxopentanoate (107150-65-2) → 5-ethyl-4-phenyl-1,2-dithiole-3-thione (146252-75-7)

Guidance literature:

With tetraphosphorus decasulfide; Hexamethyldisiloxane; sulfur;

DOI:10.1128/AAC.48.8.3093-3102.2004

Reference yield:

Ethyl 2-phenylethanoate (101-97-3) → 5-ethyl-4-phenyl-1,2-dithiole-3-thione (146252-75-7)

Guidance literature:

Multi-step reaction with 2 steps

1: lithium diisopropylamide / tetrahydrofuran / -78 °C

2: 66 percent / P₄S₁₀; S; (Me₃Si)2O

With tetraphosphorus decasulfide; Hexamethyldisiloxane; sulfur; lithium diisopropyl amide; In tetrahydrofuran;

DOI:10.1128/AAC.48.8.3093-3102.2004

Reference yield: 72.0%

5-ethyl-4-phenyl-1,2-dithiole-3-thione (146252-75-7) → C22H16N2O2S6 (158361-76-3)

Guidance literature:

With acetic acid; sodium nitrite;

upstream raw materials:

ethyl 2-phenyl-3-oxopentanoate

Ethyl 2-phenylethanoate

Downstream raw materials:

C₂₂H₁₆N₂O₂S₆

1-(4-Phenyl-5-thioxo-5H-[1,2]dithiol-3-yl)-ethanone

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