5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione

Base Information

• Chemical Name: 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione
• CAS No.: 14085-33-7
• Molecular Formula: C₆H₆S₃
• Molecular Weight: 174.312
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50356524
• Nikkaji Number: J580.192C
• Wikidata: Q82135902
• ChEMBL ID: CHEMBL1173197
• Mol file: 14085-33-7.mol

Synonyms:Clostridium perfringens delta-toxin;CPDT;delta toxin, Clostridium perfringens;5,6-dihydrocyclopenta(c)(1,2)-dithiole-3(4H)-thione;5,6-dihydrocyclopenta-1,2-dithiole-3-thione;CPDT thione cpd

Chemical Property of 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione

Chemical Property:

• PSA: 88.57000
• LogP: 3.02780
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble2mg/mL (warmed)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 173.96316371
• Heavy Atom Count: 9
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

CPDT ≥96% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-52/53
• Safety Statements: 36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C1)SSC2=S

Technology Process of 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione

There total 10 articles about 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-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: 73.0%

carbon disulfide (75-15-0,12122-00-8) + cyclopentanone (120-92-3) → 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione (14085-33-7)

Guidance literature:

cyclopentanone; With potassium hydride; In tetrahydrofuran; for 0.25h;

carbon disulfide; With hexamethyldisilathiane; In tetrahydrofuran; for 0.333333h;

With hexachloroethane; In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)01191-6

Reference yield: 71.0%

→ 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione (14085-33-7)

Guidance literature:

With sulfur; tetraphosphorus decasulfide; Hexamethyldisiloxane; In xylene; for 2h; Heating;

DOI:10.1016/S0040-4039(00)01813-X

Reference yield: 68.0%

2-ethoxycarbonyl-1-cyclopentanone (611-10-9) → 5,6-dihydrocyclopenta[c][1,2]dithiole-3(4H)-thione (14085-33-7)

Guidance literature:

With tetraphosphorus decasulfide; Hexamethyldisiloxane; sulfur; In xylene; for 2h; Heating;

DOI:10.1021/jo0256742

upstream raw materials:

5,6-dihydrocyclopenta[c][1,2]dithiol-3(4H)-one

2-ethoxycarbonyl-1-cyclopentanone

2-oxocyclopentane dithiocarboxylic acid

carbon disulfide

Downstream raw materials:

2-(4-Chloro-phenyl)-4-(4-chloro-phenylsulfanyl)-5,6-dihydro-2H-2aλ⁴,3-dithia-1,2-diaza-cyclopenta[cd]pentalene

2-(4-Methoxy-phenyl)-4-(4-methoxy-phenylsulfanyl)-5,6-dihydro-2H-2aλ⁴,3-dithia-1,2-diaza-cyclopenta[cd]pentalene

2-Phenyl-4-phenylsulfanyl-5,6-dihydro-2H-2aλ⁴,3-dithia-1,2-diaza-cyclopenta[cd]pentalene

2-p-Tolyl-4-p-tolylsulfanyl-5,6-dihydro-2H-2aλ⁴,3-dithia-1,2-diaza-cyclopenta[cd]pentalene

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