S-Methyl p-toluenethiosulfonate

Base Information

• Chemical Name: S-Methyl p-toluenethiosulfonate
• CAS No.: 4973-66-4
• Molecular Formula: C8H10 O2 S2
• Molecular Weight: 202.298
• Hs Code.: 2930909090
• European Community (EC) Number: 225-621-6
• NSC Number: 509687
• UNII: DD82JRN7QU
• DSSTox Substance ID: DTXSID90198001
• Nikkaji Number: J48.053C
• Wikidata: Q83070763
• Mol file: 4973-66-4.mol

Synonyms:4973-66-4;S-Methyl p-toluenethiosulfonate;s-methyl 4-methylbenzenesulfonothioate;1-methyl-4-[(methylsulfanyl)sulfonyl]benzene;1-methyl-4-methylsulfanylsulfonylbenzene;S-Methyl 4-methylbenzenethiosulfonate;Benzenesulfonothioic acid, 4-methyl-, S-methyl ester;C8H10O2S2;S-Methyl toluene-p-thiosulphonate;p-Toluenesulfonic acid, thio-, S-methyl ester;EINECS 225-621-6;NSC 509687;BRN 1527744;NSC-509687;4-11-00-00482 (Beilstein Handbook Reference);Benzenesulfonothioic acid, 4-methyl-, S-methyl ester (9CI);DD82JRN7QU;Methyl p-toluenethiolsulfonate;SCHEMBL7271430;DTXSID90198001;C8-H10-O2-S2;NSC509687;AKOS016009537;p-Toluenesulfonic acid, S-methyl ester;p-Toluenethiosulfonic acid S-methyl ester;toluene-4-thiosulfonic acid S-methyl ester;LS-154185;CS-0215789;FT-0635494;EN300-301358

Chemical Property of S-Methyl p-toluenethiosulfonate

Chemical Property:

• Vapor Pressure: 0.000415mmHg at 25°C
• Melting Point: 58 °C
• Boiling Point: 326.3°Cat760mmHg
• Flash Point: 151.1°C
• PSA: 67.82000
• Density: 1.252g/cm³
• LogP: 3.12750
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.01222190
• Heavy Atom Count: 12
• Complexity: 220

Purity/Quality:

99% ^*data from raw suppliers

1-methyl-4-[(methylsulfanyl)sulfonyl]benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)SC

Technology Process of S-Methyl p-toluenethiosulfonate

There total 20 articles about S-Methyl p-toluenethiosulfonate 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: 100.0%

Dimethyldisulphide (624-92-0) + sodium 4-methylbenzenesulfinate (824-79-3) → methyl thiotosylate (4973-66-4)

Guidance literature:

With iodine; In dichloromethane; at 20 ℃; for 1h;

Reference yield: 100.0%

S-methyl p-toluenethiosulfinate (68305-24-8) → methyl thiotosylate (4973-66-4)

Guidance literature:

With sodium periodate; In water; at 20 ℃; for 0.5h;

DOI:10.1246/bcsj.54.1443

Reference yield: 96.0%

potassium thiotosylate (28519-50-8) → methyl thiotosylate (4973-66-4)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2012.01.058

upstream raw materials:

methyl bromide

potassium thiotosylate

sodium 4-methylbenzenesulfonothioate

dimethyl sulfate

Downstream raw materials:

1-methylsulfanyl-1-(toluene-4-sulfonyl)-acetone

Benzylmethansulphenat

methyl 4-(methylthio)benzoate

Refernces

• 1、 Chen, Zhiwei,Lin, Huaxin,Han, Jian,Fang, Dongmei,Wang, Min,Liao, Jian. "Enantioselective Copper-Catalyzed Electrophilic Sulfenylation of Cyclic Imino Esters". supporting information. p. 9146 - 9150. Retrieved 2021/11/30.
• 2、 Reddy, Raju Jannapu,Ball-Jones, Matthew P.,Davies, Paul W.. "Alkynyl Thioethers in Gold-Catalyzed Annulations To Form Oxazoles". supporting information. p. 13310 - 13313. Retrieved 2017/10/07.