4,4-Dimethyl-[1,2,3]oxathiazinane 2,2-dioxide

Base Information

• Chemical Name: 4,4-Dimethyl-[1,2,3]oxathiazinane 2,2-dioxide
• CAS No.: 813440-67-4
• Molecular Formula: C₅H₁₁NO₃S
• Molecular Weight: 165.213
• DSSTox Substance ID: DTXSID20475610
• Nikkaji Number: J2.123.307B,J3.107.832F
• Wikidata: Q82306243

Synonyms:4,4-DIMETHYL-[1,2,3]OXATHIAZINANE 2,2-DIOXIDE;813440-67-4;4,4-dimethyloxathiazinane 2,2-dioxide;1,2,3-Oxathiazine, tetrahydro-4,4-dimethyl-, 2,2-dioxide;SCHEMBL3620418;DTXSID20475610;GYHRWNSWMFTXHT-UHFFFAOYSA-N;AKOS006284761;4,4-dimethyl-2,2-dioxo-(1,2,3)oxathiazinane

Chemical Property of 4,4-Dimethyl-[1,2,3]oxathiazinane 2,2-dioxide

Chemical Property:

• PSA: 63.78000
• LogP: 1.42930
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 165.04596439
• Heavy Atom Count: 10
• Complexity: 214

Purity/Quality:

4,4-DIMETHYL-[1,2,3]-OXATHIAZINANE-2,2-DIOXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCOS(=O)(=O)N1)C

Technology Process of 4,4-Dimethyl-[1,2,3]oxathiazinane 2,2-dioxide

There total 2 articles about 4,4-Dimethyl-[1,2,3]oxathiazinane 2,2-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: 98.0%

3-methylbutyl sulfamate → 4,4-dimethyl-[1,2,3]oxathiazinane 2,2-dioxide (813440-67-4)

Guidance literature:

With [Rh₂(2-[3-(1-carboxy-1-methylethoxy)phenoxy]-2-metthylpropanoate)2]; [bis(acetoxy)iodo]benzene; magnesium oxide; In dichloromethane; at 40 ℃; for 0.75h; Reagent/catalyst;

DOI:10.1002/adsc.201500050

Reference yield:

i-Amyl alcohol (123-51-3) → 4,4-dimethyl-[1,2,3]oxathiazinane 2,2-dioxide (813440-67-4)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine; formic acid; isocyanate de chlorosulfonyle / dichloromethane / 2.33 h / 0 - 20 °C / Inert atmosphere

2: manganese(IV) oxide; dirhodium tetraacetate; [bis(acetoxy)iodo]benzene / dichloromethane / 18 h / 20 °C

With pyridine; manganese(IV) oxide; dirhodium tetraacetate; formic acid; isocyanate de chlorosulfonyle; [bis(acetoxy)iodo]benzene; In dichloromethane;

DOI:10.1021/op200233r

upstream raw materials:

i-Amyl alcohol

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