S-Benzyl 4-methylbenzenesulfonothioate

Base Information

• Chemical Name: S-Benzyl 4-methylbenzenesulfonothioate
• CAS No.: 16601-02-8
• Molecular Formula: C14H14 O2 S2
• Molecular Weight: 278.396
• NSC Number: 124784
• DSSTox Substance ID: DTXSID90168062
• Nikkaji Number: J3.131.073C
• Pharos Ligand ID: PY8BKHVKBHRL
• ChEMBL ID: CHEMBL1995010
• Mol file: 16601-02-8.mol

Synonyms:S-Benzyl 4-methylbenzenesulfonothioate;16601-02-8;NSC124784;NSC 124784;CHEMBL1995010;1-benzylsulfanylsulfonyl-4-methylbenzene;1-[(benzylsulfanyl)sulfonyl]-4-methylbenzene;SCHEMBL11607679;DTXSID90168062;BDBM50571178;AKOS000271212;S-BENZYL P-TOLUENETHIOSULFONATE;NSC-124784;1-benzylsulfanylsulfonyl-4-methyl-benzene;NCI60_000579

Chemical Property of S-Benzyl 4-methylbenzenesulfonothioate

Chemical Property:

• Vapor Pressure: 3.16E-07mmHg at 25°C
• Boiling Point: 430.8°Cat760mmHg
• Flash Point: 214.4°C
• Density: 1.253g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 278.04352203
• Heavy Atom Count: 18
• Complexity: 331

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)SCC2=CC=CC=C2

Technology Process of S-Benzyl 4-methylbenzenesulfonothioate

There total 22 articles about S-Benzyl 4-methylbenzenesulfonothioate 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: 98.0%

sodium 4-methylbenzenesulfonothioate (3753-27-3) + benzyl bromide (100-39-0) → S-benzyl 4-methylbenzenethiosulfonate (16601-02-8)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1002/chem.201900932

Reference yield: 95.0%

potassium thiotosylate (28519-50-8) → S-benzyl 4-methylbenzenethiosulfonate (16601-02-8)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2012.01.058

Reference yield: 94.0%

dibenzyl disulphide (150-60-7) + sodium 4-methylbenzenesulfinate (824-79-3) → S-benzyl 4-methylbenzenethiosulfonate (16601-02-8)

Guidance literature:

With N-Bromosuccinimide; In acetonitrile; at 25 ℃; for 15h;

DOI:10.1002/cjoc.201200028

upstream raw materials:

sodium 4-methylbenzenesulfonothioate

benzyl chloride

1-methyl-4-{[(trifluoromethyl)sulfanyl]sulfonyl}benzene

phenylmethanethiol

Downstream raw materials:

(1R)-exo-3-(benzylthio)-1,7,7-trimethylbicyclo<2.2.1>heptan-2-one

(1R)-endo-3-(benzylthio)-1,7,7-trimethylbicyclo<2.2.1>heptan-2-one

[Co(dimethylglyoximato)2(pyridine)(4-MeC₆H₄SO₂)]

benzyl(prop-1-yn-1-yl)sulfane

Refernces

• 1、 Yamamoto Raynbird, Marina,Khokhar, Shaista S.,Neef, Daniel,Evans, Gareth J. S.,Wirth, Thomas. "Synthesis of Ajoene Analogues by Novel Synthetic Strategies". supporting information. p. 3008 - 3012. Retrieved 2021/02/03.
• 2、 Musiejuk, Mateusz,Doroszuk, Justyna,J?drzejewski, Bartosz,Ortiz Nieto, Gregory,Marin Navarro, Marisol,Witt, Dariusz. "Diastereoselective Synthesis of Z-Alkenyl Disulfides from α-Thiophosphorylated Ketones and Thiosulfonates". supporting information. p. 618 - 626. Retrieved 2019/12/24.