1H-Indole, 2-(phenylthio)-

Base Information

• Chemical Name: 1H-Indole, 2-(phenylthio)-
• CAS No.: 120517-31-9
• Molecular Formula: C14H11NS
• Molecular Weight: 225.314
• DSSTox Substance ID: DTXSID00356291
• Nikkaji Number: J323.806G
• Wikidata: Q82135554
• ChEMBL ID: CHEMBL1213631
• Mol file: 120517-31-9.mol

Synonyms:1H-Indole, 2-(phenylthio)-;2-phenylsulfanyl-1H-indole;120517-31-9;1H-indol-2-yl phenyl sulfide;2-phenylthio-1H-indole;indol-2-yl phenyl sulfide;SCHEMBL6824543;CHEMBL1213631;DTXSID00356291;FWYRWEJVTFYFPK-UHFFFAOYSA-N;AQ-917/42754664

Chemical Property of 1H-Indole, 2-(phenylthio)-

Chemical Property:

• PSA: 41.09000
• LogP: 4.31910
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 225.06122053
• Heavy Atom Count: 16
• Complexity: 225

Purity/Quality:

1H-INDOL-2-YL PHENYL SULFIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC2=CC3=CC=CC=C3N2

Technology Process of 1H-Indole, 2-(phenylthio)-

There total 28 articles about 1H-Indole, 2-(phenylthio)- 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: 92.0%

iodobenzene (591-50-4) + indolin-2-thione (496-30-0) → 5-chloro-2-(methylthio)-1H-indole (120517-31-9)

Guidance literature:

With [2,2]bipyridinyl; potassium carbonate; copper(l) chloride; In N,N-dimethyl-formamide; at 120 ℃; for 6h; Schlenk technique; Inert atmosphere;

DOI:10.1016/j.tetlet.2016.12.028

Reference yield: 91.0%

2,3-bis-phenyl-sulphenylindole (70291-88-2) → 5-chloro-2-(methylthio)-1H-indole (120517-31-9)

Guidance literature:

With thiosalicilyc acid; In trifluoroacetic acid; at 72 ℃; for 0.5h;

DOI:10.1021/jo00100a045

Reference yield: 90.0%

2-(phenylthio)-1-(pyrimidin-2-yl)-1H-indole → 5-chloro-2-(methylthio)-1H-indole (120517-31-9)

Guidance literature:

With sodium methylate; In dimethyl sulfoxide; at 110 ℃; for 4h;

DOI:10.1002/anie.201605193

upstream raw materials:

1-methylindole

3-phenylthioindole

1-methyl-3-(phenylthio)-1H-indole

1-<(N,N-dimethylamino)methyl>-2-(phenylthio)indole

Downstream raw materials:

1-(4-Bromobutyl)-2-(phenylsulfanyl)-1H-indole

2-(Phenylsulfinyl)-1H-indole

1-(3-Bromopropyl)-2-(phenylsulfanyl)-1H-indole

1-(3-bromo-2,2-dimethylpropyl)-2-phenylthio-1H-indole