Benzothiazolium, 3-methyl-2-methylthio-, iodide

Base Information

• Chemical Name: Benzothiazolium, 3-methyl-2-methylthio-, iodide
• CAS No.: 20064-98-6
• Molecular Formula: C9H10 N S2 . I
• Molecular Weight: 323.222
• DSSTox Substance ID: DTXSID90942081
• Mol file: 20064-98-6.mol

Synonyms:20064-98-6;3-methyl-2-(methylthio)benzo[d]thiazol-3-ium iodide;BENZOTHIAZOLIUM, 3-METHYL-2-METHYLTHIO-, IODIDE;3-Methyl-2-methylthiobenzothiazolium iodide;2-Methylmercaptobenzothiazole N-methiodide;Benzothiazolium,3-methyl-2-(methylthio)-, iodide (1:1);3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;iodide;3-methyl-2-(methylsulfanyl)-1,3-benzothiazol-3-ium iodide;C9H10NS2.I;LCZC1505;SCHEMBL7335651;DTXSID90942081;C9-H10-N-S2.I;AMY41315;AKOS003627205;LS-40901;3-Methyl-2-(Methylthio)benzothiazolium Iodide;3-methyl-2-(methylsulfanyl)-benzothiazolium iodide;Benzothiazolium, 3-methyl-2-(methylthio)-, iodide

Chemical Property of Benzothiazolium, 3-methyl-2-methylthio-, iodide

Chemical Property:

• PSA: 57.42000
• LogP: -0.54830
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 322.92994
• Heavy Atom Count: 13
• Complexity: 163

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1=C(SC2=CC=CC=C21)SC.[I-]

Technology Process of Benzothiazolium, 3-methyl-2-methylthio-, iodide

There total 11 articles about Benzothiazolium, 3-methyl-2-methylthio-, iodide 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: 94.0%

3-methylbenzothiazole-2-thione (2254-94-6) + methyl iodide (74-88-4) → 2-methylthio-3-methylbenzothiazolium iodide (20064-98-6)

Guidance literature:

at 45 ℃; for 4h;

DOI:10.1016/j.bmcl.2007.06.097

Reference yield: 93.0%

2-methylmercaptobenzothiazole (615-22-5) + methyl iodide (74-88-4) → 2-methylthio-3-methylbenzothiazolium iodide (20064-98-6)

Guidance literature:

at 100 ℃; for 0.25h;

DOI:10.1021/ja308629w

Reference yield: 53.3%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) + methyl iodide (74-88-4) → 2-methylthio-3-methylbenzothiazolium iodide (20064-98-6)

Guidance literature:

In N,N-dimethyl-formamide; at 90 ℃; for 10h;

upstream raw materials:

2-methylmercaptobenzothiazole

ethyl iodide

dimethyl sulfate

methyl iodide

Downstream raw materials:

3-methyl-2-(3-methyl-4-phenyl-3H-thiazol-2-ylideneamino)-benzothiazolium; iodide

2,2-bis-(4-methoxy-phenyl)-3-methyl-2,3-dihydro-benzothiazole

3,3'-dimethyl-2,2'-di-p-tolyl-2,3,2',3'-tetrahydro-[2,2']bi[benzothiazolyl]

3-methyl-2,2-di-p-tolyl-2,3-dihydro-benzothiazole

Refernces

• 1、 Carreon, Jay R.,Mahon Jr., Kerry P.,Kelley, Shana O.. "Thiazole Orange-Peptide Conjugates: Sensitivity of DNA Binding to Chemical Structure". . p. 517 - 519. Retrieved 2004.
• 2、 Zheng, Bo-Xin,She, Meng-Ting,Long, Wei,Xu, Yong-Yu,Zhang, Yi-Han,Huang, Xuan-He,Liu, Wenjie,Hou, Jin-Qiang,Wong, Wing-Leung,Lu, Yu-Jing. "A small-sized benzothiazole-indolium fluorescent probe: The study of interaction specificity targeting c-MYC promoter G-quadruplex structures and live cell imaging". . p. 15016 - 15019. Retrieved 2020.
• 3、 Klimkowski, Piotr,De Ornellas, Sara,Singleton, Daniel,El-Sagheer, Afaf H.,Brown, Tom. "Design of thiazole orange oligonucleotide probes for detection of DNA and RNA by fluorescence and duplex melting". . p. 5943 - 5950. Retrieved 2019.
• 4、 Sonar, Mahesh V.,Wampole, Matthew E.,Jin, Yuan-Yuan,Chen, Chang-Po,Thakur, Mathew L.,Wickstrom, Eric. "Fluorescence Detection of KRAS2 mRNA Hybridization in Lung Cancer Cells with PNA-Peptides Containing an Internal Thiazole Orange". . p. 1697 - 1708. Retrieved 2014.
• 5、 Chen, Shuo-Bin,Chen, Xiu-Cai,Dai, Jing,Huang, Zhi-Shu,Luo, Wen-Hua,Shao, Wen,Tan, Jia-Heng,Tang, Gui-Xue,Zeng, Shu-Tang. "Monitoring and Modulating mtDNA G-Quadruplex Dynamics Reveal Its Close Relationship to Cell Glycolysis". supporting information. p. 20779 - 20791. Retrieved 2021/12/14.