1,4-Benzenedimethanethiol, 2,5-dimethyl-

Base Information

• Chemical Name: 1,4-Benzenedimethanethiol, 2,5-dimethyl-
• CAS No.: 6176-91-6
• Molecular Formula: C10H14S2
• DSSTox Substance ID: DTXSID50457227
• Nikkaji Number: J1.461.481H
• Wikidata: Q82279993

Synonyms:1,4-Benzenedimethanethiol, 2,5-dimethyl-;6176-91-6;SCHEMBL11817518;DTXSID50457227;2,5-Dimethylbenzene-1,4-bis(methanethiol)

Chemical Property of 1,4-Benzenedimethanethiol, 2,5-dimethyl-

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.05369279
• Heavy Atom Count: 12
• Complexity: 120

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1CS)C)CS

Technology Process of 1,4-Benzenedimethanethiol, 2,5-dimethyl-

There total 3 articles about 1,4-Benzenedimethanethiol, 2,5-dimethyl- 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:

2,5-dibromomethyl-p-xylene (35168-62-8) → 1,4-bis(mercaptomethyl)-2,5-dimethylbenzene (6176-91-6)

Guidance literature:

With sodium hydroxide; thiourea; Yield given. Multistep reaction; 1.) 95percent ethanol, reflux, 5 h, 2.) ethanol, reflux, 5 h;

DOI:10.1016/0040-4020(96)00540-6

Reference yield:

para-xylene (106-42-3) → 1,4-bis(mercaptomethyl)-2,5-dimethylbenzene (6176-91-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 66 percent / 48percent HBr, AcOH, tetradecyltrimethylammonium bromide / 24 h / Heating

2: 1.) thiourea, 2.) 20percent NaOH / 1.) 95percent ethanol, reflux, 5 h, 2.) ethanol, reflux, 5 h

With sodium hydroxide; hydrogen bromide; cetyltrimethylammonium bromide; acetic acid; thiourea;

DOI:10.1016/0040-4020(96)00540-6

Reference yield:

1,4-bis(mercaptomethyl)benzene (105-09-9) + 13,15-dimethyl-3,10-dithia-5,8-diaza-tricyclo[10.2.2.15,8]heptadeca-1(15),12(16),13-trien-17-one → 1,4-bis(mercaptomethyl)-2,5-dimethylbenzene (6176-91-6) + 3,10-dithia-5,8-diaza-tricyclo[10.2.2.15,8]heptadeca-1(15),12(16),13-trien-17-one (316823-36-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; Product distribution; Heating;

DOI:10.1021/ol0064866

upstream raw materials:

2,5-dibromomethyl-p-xylene

1,4-bis(mercaptomethyl)benzene

para-xylene

Downstream raw materials:

dimethyl 3,3-[(2,5-dimethyl-1,4-phenylene)bis(methylenethio)]dipropanoate

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