1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)-

Base Information

• Chemical Name: 1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)-
• CAS No.: 89313-78-0
• Molecular Formula: C15H13NS
• Molecular Weight: 239.33500
• DSSTox Substance ID: DTXSID40356917
• Nikkaji Number: J479.031F
• Wikidata: Q82136558
• ChEMBL ID: CHEMBL1585747
• Mol file: 89313-78-0.mol

Synonyms:2-(4-methylphenyl)-3H-isoindole-1-thione;89313-78-0;1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)-;MLS000717133;SMR000280100;cid_837046;CHEMBL1585747;BDBM49858;2-(p-tolyl)isoindoline-1-thione;DTXSID40356917;HMS2647F07;STL281690;AKOS000523432;SR-01000401402;SR-01000401402-1;2-(4-methylphenyl)-2,3-dihydro-1H-isoindole-1-thione

Chemical Property of 1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)-

Chemical Property:

• PSA: 35.33000
• LogP: 3.75570
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 239.07687059
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2CC3=CC=CC=C3C2=S

Technology Process of 1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)-

There total 2 articles about 1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)- 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: 54.0%

N-(4-methylphenyl)isoindolinone (4778-84-1) → 2-(p-tolyl)isoindoline-1-thione (89313-78-0)

Guidance literature:

With pyridine; diphosphorus pentasulfide; at 140 - 150 ℃;

DOI:10.1007/BF00506392

Reference yield: 36.0%

1-bromo-2-(fluoromethyl)benzene (446-47-9) + 1-isothiocyanato-4-methylbenzene (622-59-3) → 2-(p-tolyl)isoindoline-1-thione (89313-78-0)

Guidance literature:

1-bromo-2-(fluoromethyl)benzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h; Inert atmosphere;

1-isothiocyanato-4-methylbenzene; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 16h; Inert atmosphere;

DOI:10.1021/jo802819p

Reference yield: 81.0%

2,3-Dimethyl-2-butene (563-79-1) + 2-(p-tolyl)isoindoline-1-thione (89313-78-0) → 10,10,11,11-Tetramethyl-12-p-tolyl-9-thia-12-aza-tricyclo[6.3.1.02,7]dodeca-2,4,6-triene (141663-74-3)

Guidance literature:

In benzene; Ambient temperature; Irradiation;

DOI:10.1021/jo00040a049

upstream raw materials:

N-(4-methylphenyl)isoindolinone

1-bromo-2-(fluoromethyl)benzene

1-isothiocyanato-4-methylbenzene

Downstream raw materials:

10,10,11,11-Tetramethyl-12-p-tolyl-9-thia-12-aza-tricyclo[6.3.1.0^2,7]dodeca-2,4,6-triene

(1R,8R,11S)-11-Methyl-12-p-tolyl-9-thia-12-aza-tricyclo[6.3.1.0^2,7]dodeca-2,4,6-triene-11-carbonitrile

(1R,8R,11R)-11-Methyl-12-p-tolyl-9-thia-12-aza-tricyclo[6.3.1.0^2,7]dodeca-2,4,6-triene-11-carbonitrile

C₂₈H₂₆N₂O₃S

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