Benzo[b]thiophene, 3a,7a-dihydro-, 1,1-dioxide

Base Information

• Chemical Name: Benzo[b]thiophene, 3a,7a-dihydro-, 1,1-dioxide
• CAS No.: 99595-59-2
• Molecular Formula: C8H8O2S
• Molecular Weight: 168.216
• DSSTox Substance ID: DTXSID70542624
• Nikkaji Number: J898.109D

Synonyms:Benzo[b]thiophene, 3a,7a-dihydro-, 1,1-dioxide;99595-59-2;3a,7a-dihydro-1-benzothiophene 1,1-dioxide;DTXSID70542624;PDGHYGFDSGRLAO-UHFFFAOYSA-N;3a,7a-Dihydro-1H-1-benzothiophene-1,1-dione

Chemical Property of Benzo[b]thiophene, 3a,7a-dihydro-, 1,1-dioxide

Chemical Property:

• PSA: 42.52000
• LogP: 2.12010
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.02450067
• Heavy Atom Count: 11
• Complexity: 341

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2C=CS(=O)(=O)C2C=C1

Technology Process of Benzo[b]thiophene, 3a,7a-dihydro-, 1,1-dioxide

There total 2 articles about Benzo[b]thiophene, 3a,7a-dihydro-, 1,1-dioxide 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: 80.0%

1-indene (95-13-6) + (1R,2S,6R,7R)-3,3-Dioxo-3λ6-thia-tricyclo[5.2.2.02,6]undeca-4,8,10-triene-8,9-dicarboxylic acid dimethyl ester → 9H-fluorene (86-73-7) + phthalic acid dimethyl ester (131-11-3,64441-70-9) + 3a,7a-dihydrobenzo{b}thiophene-1,1-dioxide (99595-59-2)

Guidance literature:

In 1,2-dichloro-ethane; for 44h; Product distribution; Heating;

DOI:10.1246/bcsj.72.1919

Reference yield: 54.0%

3,4-dibromo-2,3,4,5-tetrahydrothiophene-1,1-dioxide (15091-30-2) → 3-bromo-2,3-dihydro-thiophene-1,1-dioxide (53336-42-8) + 3a,7a-dihydrobenzo{b}thiophene-1,1-dioxide (99595-59-2)

Guidance literature:

With potassium; In toluene; for 0.166667h; Ambient temperature;

DOI:10.3987/R-1987-11-2829

Reference yield: 85.0%

4-Phenyl-1,2,4-triazolidine-3,5-dione (4233-33-4) + 3a,7a-dihydrobenzothiophene-1,1-dioxide (93278-97-8,99595-59-2,132330-75-7) → C16H13N3O4S (105552-22-5)

Guidance literature:

DOI:10.1016/S0040-4039(01)84581-0

upstream raw materials:

3,4-dibromo-2,3,4,5-tetrahydrothiophene-1,1-dioxide

1-indene

Downstream raw materials:

C₁₆H₁₃N₃O₄S

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