4H-Thiopyran-4-one

Base Information

• Chemical Name: 4H-Thiopyran-4-one
• CAS No.: 1003-41-4
• Molecular Formula: C5H4 O S
• Molecular Weight: 112.152
• Hs Code.: 2934999090
• NSC Number: 128372
• DSSTox Substance ID: DTXSID30143116
• Nikkaji Number: J113.727A
• Wikidata: Q83006809
• Mol file: 1003-41-4.mol

Synonyms:4H-Thiopyran-4-one;Thiopyran-4-one;1003-41-4;4-Thiapyrone;4-Thiopyrone;1,4-Thiapyrone;4H-Thiopyran, 4-oxo-;NSC128372;SCHEMBL486941;DTXSID30143116;AKOS024436542;NSC 128372;NSC-128372

Chemical Property of 4H-Thiopyran-4-one

Chemical Property:

• Vapor Pressure: 0.287mmHg at 25°C
• Boiling Point: 202.8°Cat760mmHg
• Flash Point: 96.2°C
• PSA: 45.31000
• Density: 1.259g/cm³
• LogP: 1.10830
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.99828592
• Heavy Atom Count: 7
• Complexity: 121

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC=CC1=O

Technology Process of 4H-Thiopyran-4-one

There total 3 articles about 4H-Thiopyran-4-one 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: 26.0%

N-phenyl-maleimide (941-69-5) + 4-tert-butyldimethylsilyloxy-2H-thiopyran (127878-20-0) → 4H-thiopyran-4-one (1003-41-4) + 2,3-dihydro-4H-thiopyran-4-one (57242-69-0) + (1R*,4R*,5R*,6S*)-N-phenyl-8-tert-butyldimethylsilyloxy-2-thiabicyclo<2.2.2>oct-7-ene-5,6-dicarboxylic acid imide (127878-04-0,127913-47-7)

Guidance literature:

In xylene; at 110 ℃; for 16h;

Reference yield:

thiopyran-4-thione (1120-94-1) → 4H-thiopyran-4-one (1003-41-4) + Dithio-furoften (39196-46-8,5694-59-7)

Guidance literature:

With diethyl ether; mercury dichloride; Erhitzen des Reaktionsprodukts mit wss. Natriumcarbonat-Loesung;

Reference yield:

N-phenyl-maleimide (941-69-5) + Trimethyl-(2H-thiopyran-4-yloxy)-silane (89241-43-0) → 4H-thiopyran-4-one (1003-41-4) + 2,3-dihydro-4H-thiopyran-4-one (57242-69-0) + (1R*,4R*,5R*,6S*)-N-phenyl-2-thiabicyclo<2.2.2>octan-8-one-5,6-dicarboxylic acid imide (127878-37-9,145416-72-4)

Guidance literature:

With 2,6-di-tert-butyl-4-methyl-phenol; silica gel; Yield given. Multistep reaction. Yields of byproduct given; 1.) xylol, 110 deg C, 16 h, 2.) ethyl acetate, hexane;

upstream raw materials:

thiopyran-4-thione

N-phenyl-maleimide

Trimethyl-(2H-thiopyran-4-yloxy)-silane

4-tert-butyldimethylsilyloxy-2H-thiopyran

Downstream raw materials:

4H-Thiopyran-4-one 1,1-dioxide

C₂₃H₁₉OSSi

1,1-dioxotetrahydrothiopyran-4-one

Refernces