Thiomorpholine, 4-(2,6-difluorophenyl)-, 1,1-dioxide

Base Information

• Chemical Name: Thiomorpholine, 4-(2,6-difluorophenyl)-, 1,1-dioxide
• CAS No.: 383199-89-1
• Molecular Formula: C10H11F2NO2S
• Molecular Weight: 247.266
• DSSTox Substance ID: DTXSID60432848
• Nikkaji Number: J1.891.747E
• Wikidata: Q82246965
• Mol file: 383199-89-1.mol

Synonyms:4-(2,6-difluorophenyl)thiomorpholine 1,1-dioxide;383199-89-1;THIOMORPHOLINE, 4-(2,6-DIFLUOROPHENYL)-, 1,1-DIOXIDE;SCHEMBL3038716;DTXSID60432848;HZQGZVKUVGTJCE-UHFFFAOYSA-N

Chemical Property of Thiomorpholine, 4-(2,6-difluorophenyl)-, 1,1-dioxide

Chemical Property:

• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 247.04785609
• Heavy Atom Count: 16
• Complexity: 317

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CS(=O)(=O)CCN1C2=C(C=CC=C2F)F

Technology Process of Thiomorpholine, 4-(2,6-difluorophenyl)-, 1,1-dioxide

There total 2 articles about Thiomorpholine, 4-(2,6-difluorophenyl)-, 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: 89.0%

Divinyl sulfone (77-77-0) + 2,6-difluoroaniline (5509-65-9) → 4-(2,6-difluorophenyl)thiomorpholine 1,1-dioxide (383199-89-1)

Guidance literature:

With phosphoric acid; at 140 ℃; for 16h; Further Variations:; Reagents; Reaction partners; Product distribution;

DOI:10.1016/S0040-4039(03)00702-0

Reference yield:

trans vinyl sulfone + 2,6-difluoroaniline (5509-65-9) → 4-(2,6-difluorophenyl)thiomorpholine 1,1-dioxide (383199-89-1)

Guidance literature:

With chlorobenzene; aluminum (III) chloride; at 110 ℃;

Reference yield: 93.4%

4-(2,6-difluorophenyl)thiomorpholine 1,1-dioxide (383199-89-1) → 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine-1,1-dioxide (383199-90-4)

Guidance literature:

With nitric acid; acetic acid; at 20 - 30 ℃; for 48h; regioselective reaction; Large scale;

DOI:10.1021/op050207i

upstream raw materials:

Divinyl sulfone

2,6-difluoroaniline

Downstream raw materials:

4-(2,6-difluoro-4-nitrophenyl)thiomorpholine-1,1-dioxide

PNU-288034

4-(1,1-dioxidothiomorpholin-4-yl)-3,5-difluoroaniline

isobutyl 4-(1,1-dioxidothiomorpholin-4-yl)-3,5-difluorophenylcarbamate

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