Thiochroman-4-one

Base Information

• Chemical Name: Thiochroman-4-one
• CAS No.: 3528-17-4
• Molecular Formula: C9H8OS
• Molecular Weight: 164.228
• Hs Code.: 29309099
• European Community (EC) Number: 222-548-1
• NSC Number: 153096,113603,64353
• UNII: 3SZW54A3MY
• DSSTox Substance ID: DTXSID10188762
• Nikkaji Number: J2.181D
• Wikidata: Q83060603
• Mol file: 3528-17-4.mol

Synonyms:Thiochroman-4-one;3528-17-4;2,3-dihydrothiochromen-4-one;2,3-Dihydro-4H-thiochromen-4-one;4H-1-Benzothiopyran-4-one, 2,3-dihydro-;NSC 64353;C9H8OS;EINECS 222-548-1;NSC-64353;NSC 113603;NSC 153096;NSC-113603;NSC-153096;2,3-dihydro-4H-1-benzothiopyran-4-one;4H-1-Benzothiopyran-4-one,3-dihydro-;4-thiochromanone;thiochroman-4-on;1-thiochroman-4-one;Thiochroman-4-one, 97%;SCHEMBL7417;SCHEMBL7418;3SZW54A3MY;NCIOpen2_000254;DTXSID10188762;NSC64353;MFCD00006882;NSC113603;NSC153096;STL451549;AKOS001057964;2,3-Dihydro-4H-thiochromen-4-one #;3,4-dihydro-2H-1-benzothiopyran-4-one;A6198;FT-0619524;EN300-05300;F31314;Z56914832

Chemical Property of Thiochroman-4-one

Chemical Property:

• Vapor Pressure: 0.0085mmHg at 25°C
• Melting Point: 28-30 °C(lit.)
• Refractive Index: n20/D 1.6395(lit.)
• Boiling Point: 293.7 °C at 760 mmHg
• Flash Point: 154.9 °C
• PSA: 42.37000
• Density: 1.241 g/cm³
• LogP: 2.36510
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.02958605
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

2,3-Dihydrothiochromen-4-one ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2C1=O
• General Description: Thiochroman-4-one is a key intermediate used in the synthesis of biologically active thiochromeno[3,4-d]pyrimidine derivatives, which exhibit notable antibacterial and anti-biofilm properties, particularly against Staphylococcus aureus and Bacillus subtilis. These derivatives function by inducing intracellular ROS accumulation, leading to potential apoptotic effects in bacterial cells. Thiochroman-4-one's role in green synthesis methods highlights its utility in environmentally friendly and efficient chemical processes.

Technology Process of Thiochroman-4-one

There total 16 articles about Thiochroman-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: 93.0%

thiochroman-4-ol (40316-60-7) → 2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4)

Guidance literature:

With dimethyl sulfoxide; triethylamine; In dichloromethane; at -40 - 20 ℃; for 8h;

DOI:10.1080/00397910701572597

Reference yield: 91.0%

thiochroman-4-one semicarbazone (93622-03-8) → 2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4)

Guidance literature:

With potassium permanganate; silica gel; In water; at 20 ℃; for 0.416667h;

DOI:10.1021/jo034217y

Reference yield: 80.0%

acide phenylthio-3 propanoique (5219-65-8) → 2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4)

Guidance literature:

With PPA; for 0.0166667h; microwave irradiation;

upstream raw materials:

acide phenylthio-3 propanoique

thiochroman-4-ol

4-(trimethylsilyloxy)thiochrom-3-ene

cyclohexanone

Downstream raw materials:

1-thiochroman-4-one phenylhydrazone

thiochromane

thiochroman-4-ol

thiochroman-4-one oxime

Refernces

An efficient one-pot synthesis of thiochromeno[3,4-d]pyrimidines derivatives: Inducing ROS dependent antibacterial and anti-biofilm activities

10.1016/j.bioorg.2016.08.006

The study presents an efficient one-pot synthesis method for thiochromeno[3,4-d]pyrimidine derivatives, which are biologically important compounds. The synthesis involves the use of thiochroman-4-one, aromatic aldehydes, and thiourea in the presence of 1-butyl-3-methyl imidazolium hydrogen sulphate [Bmim]HSO4, an ionic liquid that acts as a green catalyst and solvent. This approach is environmentally friendly, yields high results, and requires short reaction times. The synthesized derivatives were evaluated for antibacterial, antibiofilm activities, and their ability to induce intracellular Reactive Oxygen Species (ROS) accumulation in bacterial strains, particularly against Staphylococcus aureus and Bacillus subtilis. Among the tested compounds, 4b and 4c showed promising antibacterial and antibiofilm activities, with compound 4c also demonstrating significant intracellular ROS accumulation, suggesting its potential in inducing apoptotic cell death in bacteria.

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