3-(Methylsulfinyl)-1H-indole

Base Information

• Chemical Name: 3-(Methylsulfinyl)-1H-indole
• CAS No.: 86925-06-6
• Molecular Formula: C9H9NOS
• Molecular Weight: 179.243
• DSSTox Substance ID: DTXSID10515716
• Mol file: 86925-06-6.mol

Synonyms:3-(Methylsulfinyl)-1H-indole;86925-06-6;3-methylsulfinyl-1H-indole;3-METHANESULFINYL-1H-INDOLE;3-Methylsulfinylindole;3-(Methanesulfinyl)-1H-indole;SCHEMBL10737326;DTXSID10515716;QUHKXHIIVIIDHZ-UHFFFAOYSA-N;AKOS024465051

Chemical Property of 3-(Methylsulfinyl)-1H-indole

Chemical Property:

• Boiling Point: 427.9±18.0 °C(Predicted)
• PKA: 14.78±0.30(Predicted)
• PSA: 52.07000
• Density: 1.37±0.1 g/cm3(Predicted)
• LogP: 2.77100
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

3-(Methylsulfinyl)-1H-indole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CS(=O)C1=CNC2=CC=CC=C21

Technology Process of 3-(Methylsulfinyl)-1H-indole

There total 1 articles about 3-(Methylsulfinyl)-1H-indole 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: 50.0%

3-methylsulfinyl-2-indolinone (86915-11-9) → indole (120-72-9) + 3-methylthioindole (40015-10-9) + 3-(methylsulfinyl)-1H-indole (86925-06-6)

Guidance literature:

With (CH₃)S*BH₃; In tetrahydrofuran; for 24h; Ambient temperature; THF*BH₃;

DOI:10.1016/S0040-4039(00)81948-6

Reference yield:

3-(methylsulfinyl)-1H-indole (86925-06-6) → 1-benzyl-2-chloro-3-methylthioindole (108726-69-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) DMF, 0 deg C, 30 min, 2.) 5 min

2: 81 percent / NaHCO₃, SOCl₂ / CH₂Cl₂ / 0 °C

With thionyl chloride; sodium hydride; sodium hydrogencarbonate; In dichloromethane;

DOI:10.1021/jo00246a048

Reference yield:

3-(methylsulfinyl)-1H-indole (86925-06-6) → 1-benzyl-2-chloro-3-methylsulfonylindole (108698-64-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) NaH / 1.) DMF, 0 deg C, 30 min, 2.) 5 min

2: 81 percent / NaHCO₃, SOCl₂ / CH₂Cl₂ / 0 °C

3: 86 percent / m-chloroperoxybenzoic acid / CH₂Cl₂ / 0.33 h / 0 - 20 °C

With thionyl chloride; sodium hydride; sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; In dichloromethane;

DOI:10.1021/jo00246a048

upstream raw materials:

3-methylsulfinyl-2-indolinone

Downstream raw materials:

N-benzyl-3-(methylsulfinyl)indole

1-benzyl-2-chloro-3-methylthioindole

1-benzyl-2-chloro-3-methylsulfonylindole

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