6-Methylthiochroman-4-one

Base Information

• Chemical Name: 6-Methylthiochroman-4-one
• CAS No.: 6948-34-1
• Molecular Formula: C10H10OS
• Molecular Weight: 178.255
• Hs Code.: 2932999099
• European Community (EC) Number: 230-114-8
• NSC Number: 55761
• DSSTox Substance ID: DTXSID90219700
• Nikkaji Number: J26.070C
• Wikidata: Q72488007
• ChEMBL ID: CHEMBL4286564
• Mol file: 6948-34-1.mol

Synonyms:6-Methylthiochroman-4-one;6948-34-1;6-methyl-2,3-dihydrothiochromen-4-one;6-methyl-2,3-dihydro-4h-thiochromen-4-one;2,3-Dihydro-6-methyl-4H-1-benzothiopyran-4-one;EINECS 230-114-8;NSC 55761;NSC55761;6-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one;SCHEMBL56657;4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methyl-;CHEMBL4286564;DTXSID90219700;6-Methylthiochroman-4-one, 97%;C10-H10-O-S;MFCD00089270;NSC-55761;STL227910;AKOS005170711;8N-356S;CS-0045325;FT-0694793;A19067;3,4-Dihydro-6-methyl-2H-1-benzothiopyran-4-one;6-Methyl-2,3-dihydro-4H-1-benzothiopyran-4-one;A1-01417

Chemical Property of 6-Methylthiochroman-4-one

Chemical Property:

• Vapor Pressure: 0.000219mmHg at 25°C
• Melting Point: 41-45 °C(lit.)
• Refractive Index: 1.61
• Boiling Point: 326.2 °C at 760 mmHg
• Flash Point: 177 °C
• PSA: 42.37000
• Density: 1.2 g/cm³
• LogP: 2.67350
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• 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:

97% ^*data from raw suppliers

6-Methylthiochroman-4-one 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SCCC2=O

Technology Process of 6-Methylthiochroman-4-one

There total 7 articles about 6-Methylthiochroman-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%

3-[(4-methylphenyl)thio]propionic acid (13739-35-0) → 6-methyl-thiochroman-4-one (6948-34-1)

Guidance literature:

With sulfuric acid; at 20 ℃; for 12h;

DOI:10.2174/1570178613666160120221929

Reference yield: 89.0%

3-(p-tolylthio)propanoyl chloride → 6-methyl-thiochroman-4-one (6948-34-1)

Guidance literature:

aluminium trichloride; In carbon disulfide; for 3h; Ambient temperature;

Reference yield:

para-thiocresol (106-45-6) → 6-methyl-thiochroman-4-one (6948-34-1)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH-solution

2: concentrated sulfuric acid / 20 °C

With sodium hydroxide; sulfuric acid;

upstream raw materials:

3-[(4-methylphenyl)thio]propionic acid

sulfuric acid

sodium p-thiocresolate

para-thiocresol

Downstream raw materials:

6-Methyl-4-phenyl-thiochroman-4-ol

6-methyl-4H-thiochromen-4-one

7-methyl-3,4-dihydro-2H-benzo[f][1,4]thiazepin-5-one

7-methyl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one

Refernces

• 1、 Chang, Xiaoyong,Lin, Zhenyang,Meng, Ling,Ngai, Ka Yan,Wang, Jun. "Cu(I)-Catalyzed Enantioselective Alkynylation of Thiochromones". supporting information. p. 1155 - 1159. Retrieved 2020/02/26.
• 2、 Bass, Shekinah A.,Parker, Dynasty M.,Bellinger, Tania J.,Eaton, Aireal S.,Dibble, Angelica S.,Koroma, Kaata L.,Sekyi, Sylvia A.,Pollard, David A.,Guo, Fenghai. "Development of conjugate addition of lithium dialkylcuprates to thiochromones: Synthesis of 2-alkylthiochroman-4-ones and additional synthetic applications". supporting information. . Retrieved 2018/08/21.