Cas no 90012-35-4 (1,2-Benzisothiazol-3(2H)-one, 2-(3-methylbutyl)-, 1,1-dioxide)
90012-35-4 structure
Product Name:1,2-Benzisothiazol-3(2H)-one, 2-(3-methylbutyl)-, 1,1-dioxide
CAS No:90012-35-4
MF:C12H15NO3S
MW:253.317402124405
CID:796567
PubChem ID:40559079
Update Time:2025-04-19
1,2-Benzisothiazol-3(2H)-one, 2-(3-methylbutyl)-, 1,1-dioxide Chemical and Physical Properties
Names and Identifiers
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- 1,2-Benzisothiazol-3(2H)-one, 2-(3-methylbutyl)-, 1,1-dioxide
- 2-(3-methylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
- DTXSID40654501
- 90012-35-4
- 2-(3-Methylbutyl)-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
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- Inchi： 1S/C12H15NO3S/c1-9(2)7-8-13-12(14)10-5-3-4-6-11(10)17(13,15)16/h3-6,9H,7-8H2,1-2H3
- InChI Key： ADOSFBLEKDHUKA-UHFFFAOYSA-N
- SMILES： S1(C2C=CC=CC=2C(N1CCC(C)C)=O)(=O)=O
Computed Properties
- Exact Mass: 253.07726451g/mol
- Monoisotopic Mass: 253.07726451g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 397
- 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: 2.3
- Topological Polar Surface Area: 62.8?2
1,2-Benzisothiazol-3(2H)-one, 2-(3-methylbutyl)-, 1,1-dioxide Related Literature
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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