1-Phenylsulfanyl-1,3,3a,4,6,6a-hexahydro-pentalene-2,5-dione

Base Information

• Chemical Name: 1-Phenylsulfanyl-1,3,3a,4,6,6a-hexahydro-pentalene-2,5-dione
• CAS No.: 89074-10-2
• Molecular Formula: C14H14O2S
• Molecular Weight: 246.33
• DSSTox Substance ID: DTXSID30526708

Synonyms:89074-10-2;1-phenylsulfanyl-1,3,3a,4,6,6a-hexahydro-pentalene-2,5-dione;DTXSID30526708;2-(phenylthio)bicyclo[3.3.0]octane-3,7-dione;1-(phenylsulfanyl)tetrahydro-2,5(1H,3H)-pentalenedione;1-(Phenylsulfanyl)tetrahydropentalene-2,5(1H,3H)-dione

Chemical Property of 1-Phenylsulfanyl-1,3,3a,4,6,6a-hexahydro-pentalene-2,5-dione

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 246.07145086
• Heavy Atom Count: 17
• Complexity: 333

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC(=O)C(C2CC1=O)SC3=CC=CC=C3

Technology Process of 1-Phenylsulfanyl-1,3,3a,4,6,6a-hexahydro-pentalene-2,5-dione

There total 2 articles about 1-Phenylsulfanyl-1,3,3a,4,6,6a-hexahydro-pentalene-2,5-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:

bicyclo[3.3.0]octane-3,7-dione (74513-16-9) + diphenyldisulfane (882-33-7) → 1-Phenylsulfanyl-tetrahydro-pentalene-2,5-dione (89074-10-2)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, - 55 deg C 2.) -55 to room temp.;

DOI:10.1016/S0040-4039(00)94144-3

Reference yield:

cis-bicyclo[3. 3. 0]octane-3,7-dione (51716-63-3) + benzenesulfenyl chloride (931-59-9) → 2-Phenylsulfonylbicyclo<3.3.0>octane-3,7-dione (89074-10-2,89448-07-7)

Guidance literature:

With LiN(TMS); Yield given. Multistep reaction; 1.) -90 deg C;

DOI:10.1016/S0040-4039(00)94145-5

Reference yield: 90.0%

bicyclo[3.3.0]octane-3,7-dione (74513-16-9) + 1-Phenylsulfanyl-tetrahydro-pentalene-2,5-dione (89074-10-2) → 1-Benzenesulfinyl-tetrahydro-pentalene-2,5-dione (89074-11-3)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at -55 ℃;

DOI:10.1016/S0040-4039(00)94144-3

upstream raw materials:

bicyclo[3.3.0]octane-3,7-dione

diphenyldisulfane

cis-bicyclo[3. 3. 0]octane-3,7-dione

benzenesulfenyl chloride

Downstream raw materials:

1-Benzenesulfinyl-tetrahydro-pentalene-2,5-dione

C₁₆H₁₈O₄S

(1R,3aR,6aR)-1-((R)-Benzenesulfinyl)-tetrahydro-pentalene-2,5-dione

(1R,3aR,6aR)-1-((S)-Benzenesulfinyl)-tetrahydro-pentalene-2,5-dione

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