Cas no 89209-06-3 (2,1,3-Benzothiadiazole, 5-(1,1-dimethylethyl)-)
89209-06-3 structure
Product Name:2,1,3-Benzothiadiazole, 5-(1,1-dimethylethyl)-
CAS No:89209-06-3
MF:C10H12N2S
MW:192.280680656433
CID:608711
PubChem ID:13114405
Update Time:2025-04-19
2,1,3-Benzothiadiazole, 5-(1,1-dimethylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2,1,3-Benzothiadiazole, 5-(1,1-dimethylethyl)-
- 5-tert-butyl-2,1,3-benzothiadiazole
- DTXSID10519012
- 89209-06-3
- SCHEMBL2627056
-
- Inchi： 1S/C10H12N2S/c1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-6H,1-3H3
- InChI Key： ABUUMNMASDJLCF-UHFFFAOYSA-N
- SMILES： S1N=C2C=CC(=CC2=N1)C(C)(C)C
Computed Properties
- Exact Mass: 192.07211956g/mol
- Monoisotopic Mass: 192.07211956g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 188
- 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: 3.5
- Topological Polar Surface Area: 54?2
2,1,3-Benzothiadiazole, 5-(1,1-dimethylethyl)- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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