1H-Indole, 3-[(trifluoromethyl)thio]-

Base Information

• Chemical Name: 1H-Indole, 3-[(trifluoromethyl)thio]-
• CAS No.: 62665-49-0
• Molecular Formula: C9H6F3NS
• Molecular Weight: 217.215
• DSSTox Substance ID: DTXSID20571681
• Nikkaji Number: J3.336.436I
• Wikidata: Q82459837

Synonyms:62665-49-0;1H-Indole, 3-[(trifluoromethyl)thio]-;3-((Trifluoromethyl)thio)-1H-indole;3-[(Trifluoromethyl)thio]-1H-indole;3-trifluoromethylthioindole;SCHEMBL4437539;DTXSID20571681;VPEMXTXUUMXJNY-UHFFFAOYSA-N;3-[(Trifluoromethyl)sulfanyl]-1H-indole

Chemical Property of 1H-Indole, 3-[(trifluoromethyl)thio]-

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 217.01730486
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)SC(F)(F)F

Technology Process of 1H-Indole, 3-[(trifluoromethyl)thio]-

There total 2 articles about 1H-Indole, 3-[(trifluoromethyl)thio]- 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: 91.0%

indole (120-72-9) + Langlois reagent (2926-29-6) → 3-[(trifluoromethyl)sulfanyl]-1H-indole (62665-49-0)

Guidance literature:

With chloro-trimethyl-silane; phosphonic acid diethyl ester; In toluene; at 85 ℃; for 3h; Sealed tube;

DOI:10.1002/adsc.201700270

Reference yield: 61.0%

indole (120-72-9) + 2-(trifluoromethylsulfonyl)-N-tert-butoxycarbonylhydrazine (56572-25-9) + Dibenzyl sulfoxide (621-08-9) → 3-[(trifluoromethyl)sulfanyl]-1H-indole (62665-49-0) + dibenzyl sulfide (538-74-9)

Guidance literature:

With copper(l) chloride; In acetonitrile; at 80 ℃; for 10h; Inert atmosphere; Sealed tube;

DOI:10.1039/c8cc04600j

upstream raw materials:

indole

Langlois reagent

2-(trifluoromethylsulfonyl)-N-tert-butoxycarbonylhydrazine

Dibenzyl sulfoxide

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