4,4-Dimethylthiochroman

Base Information

• Chemical Name: 4,4-Dimethylthiochroman
• CAS No.: 66165-06-8
• Molecular Formula: C11H14S
• Molecular Weight: 178.298
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID90452079
• Nikkaji Number: J1.457.060H
• Wikidata: Q82272453
• Mol file: 66165-06-8.mol

Synonyms:4,4-dimethylthiochroman;66165-06-8;4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran;4,4-DIMETHYL-THIOCHROMAN;4,4-dimethyl-2,3-dihydrothiochromene;4,4-Dimethythiochroman;4,4-dimethylthiochromane;SCHEMBL1649848;DTXSID90452079;UKTQYFIDMREWNQ-UHFFFAOYSA-N;MFCD09833433;AKOS006328738;AS-19976;AM20040976;FT-0746185;3,4-dihydro-4,4-dimethyl 2H-1-benzothiopyran;4,4-Dimethylthiochroman;A835353;3-[3-ACETYL-4-HYDROXY-2-(4-METHOXY-PHENYL)-5-OXO-2,5-DIHYDRO-PYRROL-1-YL]-PROPIONICACID

Chemical Property of 4,4-Dimethylthiochroman

Chemical Property:

• PSA: 25.30000
• LogP: 3.46000
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 178.08162162
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

99.99%HPLC ^*data from raw suppliers

4,4-Dimethylthiochroman 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCSC2=CC=CC=C21)C

Technology Process of 4,4-Dimethylthiochroman

There total 3 articles about 4,4-Dimethylthiochroman 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: 77.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) + dimethyldichlorotitanium(IV) (35739-70-9) → 4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran (66165-06-8)

Guidance literature:

In dichloromethane; for 2h; -40 to 0 deg C;

Reference yield: 54.0%

4,4-dimethyl-2-oxo-3,4-dihydro-2H-1-benzothiopyran (91587-25-6) → 4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran (66165-06-8) + 3-(2-Mercapto-phenyl)-3-methyl-butan-1-ol (91587-26-7)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 4h; Heating;

DOI:10.1021/jm00377a022

Reference yield: 17.0%

3-Methyl-1-butene (563-45-1) + benzenesulfenyl chloride (931-59-9) → 4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran (66165-06-8) + diphenyldisulfane (882-33-7)

Guidance literature:

With lithium perchlorate; In nitromethane; at 20 ℃;

upstream raw materials:

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

dimethyldichlorotitanium(IV)

4,4-dimethyl-2-oxo-3,4-dihydro-2H-1-benzothiopyran

3-Methyl-1-butene

Downstream raw materials:

3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl methyl ketone

4-[(4,4-Dimethyl-8-oxo-3,4,5,6,7,8-hexahydro-2H-1-thia-anthracen-7-yl)-hydroxy-methyl]-benzoic acid methyl ester

6-bromo-4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran

methyl (E)-4-<2-(trifluoromethyl)-2-(4,4-dimethylthiochroman-6-yl)ethenyl>benzoate