2-Benzylsulfanyl-benzothiazole

Base Information

• Chemical Name: 2-Benzylsulfanyl-benzothiazole
• CAS No.: 19654-17-2
• Molecular Formula: C14H11NS2
• Molecular Weight: 257.38
• DSSTox Substance ID: DTXSID70333276
• Nikkaji Number: J1.099.837I
• Wikidata: Q82098464
• ChEMBL ID: CHEMBL324341
• Mol file: 19654-17-2.mol

Synonyms:19654-17-2;2-Benzylsulfanyl-benzothiazole;2-(benzylthio)benzo[d]thiazole;2-benzylsulfanyl-1,3-benzothiazole;2-(benzylsulfanyl)-1,3-benzothiazole;2-(Benzylthio)benzothiazole;2-Benzylsulfanylbenzothiazole;Benzothiazole, 2-[(phenylmethyl)thio]-;2-benzylthiobenzothiazole;benzylsulfanyl-benzothiazole;2-benzylmercaptobenzothiazole;CHEMBL324341;SCHEMBL3077568;DTXSID70333276;MFCD00099033;STK950793;AKOS000715209;NCGC00327389-01;10.14272/JFRIJTKSNFXTIR-UHFFFAOYSA-N;AB01322328-02;doi:10.14272/JFRIJTKSNFXTIR-UHFFFAOYSA-N;F1216-0217

Chemical Property of 2-Benzylsulfanyl-benzothiazole

Chemical Property:

• PSA: 66.43000
• LogP: 4.58860
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 257.03329170
• Heavy Atom Count: 17
• Complexity: 240

Purity/Quality:

99% ^*data from raw suppliers

2-(Benzylthio)benzo[d]thiazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3S2

Technology Process of 2-Benzylsulfanyl-benzothiazole

There total 43 articles about 2-Benzylsulfanyl-benzothiazole 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: 99.0%

benzyl bromide (100-39-0) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-benzylthiobenzothiazole (19654-17-2)

Guidance literature:

2-Mercaptobenzothiazole; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 ℃; for 0.5h; Schlenk technique; Molecular sieve;

benzyl bromide; In N,N-dimethyl-formamide; mineral oil; at 20 ℃; Schlenk technique; Molecular sieve; Inert atmosphere;

DOI:10.1002/chem.202003361

Reference yield: 99.0%

benzyl bromide (100-39-0) + sodium 2-mercaptobenzothiazole (2492-26-4) → 2-benzylthiobenzothiazole (19654-17-2)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/ol060002+

Reference yield: 97.0%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) + benzyl alcohol (100-51-6,185532-71-2) → 2-benzylthiobenzothiazole (19654-17-2)

Guidance literature:

With 2,6-dimethoxy-p-quinone; In toluene; at 20 ℃; for 6h;

DOI:10.1246/cl.2008.592

upstream raw materials:

potassium 2-mercaptobenzothiazolate

benzyl chloride

S-(1,3-benzothiazol-2-yl) O-benzyl thiocarbonate

benzyl bromide

Downstream raw materials:

(E)-1-tert-butyl-2-phenylethene

E-1-methyl-4-styryl-benzene

(E)-2-methyl-4-phenyl-1,3-butadiene

(cyclohexylidenemethyl)benzene

Refernces

• 1、 Erdeljac, Nathalie,Mück-Lichtenfeld, Christian,Daniliuc, Constantin G.,Gilmour, Ryan. "Conformational Analysis of Acyclic α-Fluoro Sulfur Motifs". . p. 13704 - 13715. Retrieved 2020.
• 2、 Fang, Jing,Li, Ting,Ma, Xiang,Sun, Jiuchang,Cai, Lei,Chen, Qi,Liao, Zhiwen,Meng, Lingkui,Zeng, Jing,Wan, Qian. "Discriminating non-ylidic carbon-sulfur bond cleavages of sulfonium ylides for alkylation and arylation reactions". supporting information. p. 288 - 292. Retrieved 2021/07/25.
• 3、 Du, Xiao,Hu, Yuntao,Wang, Rui,Wei, Yingsu,Xu, Hongyan,Zhang, Ying,Zhao, Huaiqing. "Ag-Cu copromoted direct C2-H bond thiolation of azoles with Bunte salts as sulfur sources". supporting information. p. 5899 - 5904. Retrieved 2021/07/12.