Cas no 42379-67-9 (Benzothiazolium, 3-ethyl-2,5-dimethyl-, 4-methylbenzenesulfonate (1:1))
42379-67-9 structure
Product Name:Benzothiazolium, 3-ethyl-2,5-dimethyl-, 4-methylbenzenesulfonate (1:1)
CAS No:42379-67-9
MF:C11H14NS
MW:192.30056142807
CID:2636945
PubChem ID:170900
Update Time:2025-04-21
Benzothiazolium, 3-ethyl-2,5-dimethyl-, 4-methylbenzenesulfonate (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 3-ethyl-2,5-dimethyl-1,3-benzothiazol-3-ium
- SCHEMBL8009677
- 42379-67-9
- DTXCID701024238
- Benzothiazolium, 3-ethyl-2,5-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)
- Benzothiazolium, 3-ethyl-2,5-dimethyl-, 4-methylbenzenesulfonate (1:1)
- DTXSID50884817
- NWIPHSJEVBUUIR-UHFFFAOYSA-M
-
- Inchi： 1S/C11H14NS/c1-4-12-9(3)13-11-6-5-8(2)7-10(11)12/h5-7H,4H2,1-3H3/q+1
- InChI Key： UPUJUTOIGKMZBA-UHFFFAOYSA-N
- SMILES： S1C(C)=[N+](CC)C2C=C(C)C=CC1=2
Computed Properties
- Exact Mass: 192.08469562g/mol
- Monoisotopic Mass: 192.08469562g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 183
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.6
- Topological Polar Surface Area: 32.1?2
Benzothiazolium, 3-ethyl-2,5-dimethyl-, 4-methylbenzenesulfonate (1:1) Related Literature
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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