Thiochroman-4-one, 3-methyl-

Base Information

• Chemical Name: Thiochroman-4-one, 3-methyl-
• CAS No.: 771-17-5
• Molecular Formula: C10H10OS
• Molecular Weight: 178.25
• Nikkaji Number: J102.645C
• Mol file: 771-17-5.mol

Synonyms:771-17-5;Thiochroman-4-one, 3-methyl-;3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one;2,3-Dihydro-3-methyl-4H-1-benzothiopyran-4-one;3-methyl-2,3-dihydrothiochromen-4-one;4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-methyl-;3-Methylthiochroman-4-one;SCHEMBL10723275;AKOS009569001;EN300-74932;3-Methyl-2,3-dihydro-4H-thiochromen-4-one #;Z431542460

Chemical Property of Thiochroman-4-one, 3-methyl-

Chemical Property:

• Boiling Point: 132 °C(Press: 5 Torr)
• PSA: 42.37000
• Density: 1.170±0.06 g/cm3(Predicted)
• LogP: 2.61110
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 178.04523611
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CSC2=CC=CC=C2C1=O

Technology Process of Thiochroman-4-one, 3-methyl-

There total 7 articles about Thiochroman-4-one, 3-methyl- 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: 96.0%

poly(methacrylic acid) (79-41-4,25087-26-7,50867-57-7) + thiophenol (108-98-5) → 3-methyl-2,3-dihydro-4H-thiochromen-4-one (771-17-5)

Guidance literature:

With trifluorormethanesulfonic acid; In dichloromethane; at 110 ℃; for 0.0833333h; Microwave irradiation; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.5b03172

Reference yield: 73.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) + methyl iodide (74-88-4) → 3-methyl-2,3-dihydro-4H-thiochromen-4-one (771-17-5)

Guidance literature:

2,3-dihydro-4H-[1]benzothiopyran-4-one; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 2h;

methyl iodide; In tetrahydrofuran; at -78 - 20 ℃; for 3h;

DOI:10.1002/anie.201106325

Reference yield: 66.0%

Se-Phenyl 2-(Prop-2-enylthio)selenobenzoate (122080-55-1) → 3-methyl-2,3-dihydro-4H-thiochromen-4-one (771-17-5)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 3h; Heating;

DOI:10.1016/S0040-4020(01)89779-9

upstream raw materials:

Se-Phenyl 2-(Prop-2-enylthio)selenobenzoate

2-allylsulfanylbenzoic acid

2-(allylthio)benzoyl chloride

2,3-dihydro-4H-[1]benzothiopyran-4-one

Downstream raw materials:

3-methyl-4-oxothiochroman S-oxide

3-methyl-1-(p-tolylsulphonylimino)thiochroman-4-one

4-methyl-2-p-tolylsulphonyl-2,3-dihydro-1,2-benzothiazepin-5(4H)-one

3-methylthiochromen-4-one