Cas no 122277-20-7 (1,2-Benzisothiazol-3(2H)-one, 2-hexyl-)
122277-20-7 structure
Product Name:1,2-Benzisothiazol-3(2H)-one, 2-hexyl-
CAS No:122277-20-7
MF:C13H17NOS
MW:235.345182180405
CID:1214866
PubChem ID:18326368
Update Time:2025-04-20
1,2-Benzisothiazol-3(2H)-one, 2-hexyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisothiazol-3(2H)-one, 2-hexyl-
- 2-hexyl-1,2-benzothiazol-3-one
- DTXSID00592814
- 1,2-Benzisothiazol-3(2H)-one,2-hexyl-
- 2-Hexyl-1,2-benzothiazol-3(2H)-one
- 122277-20-7
- CHEMBL3962376
- SCHEMBL1538488
-
- Inchi： 1S/C13H17NOS/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)16-14/h5-6,8-9H,2-4,7,10H2,1H3
- InChI Key： YMPRACBTLZVYQS-UHFFFAOYSA-N
- SMILES： S1C2C=CC=CC=2C(N1CCCCCC)=O
Computed Properties
- Exact Mass: 418.22922
- Monoisotopic Mass: 235.10308534g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 244
- 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: 3.8
- Topological Polar Surface Area: 45.6?2
Experimental Properties
- PSA: 42.01
1,2-Benzisothiazol-3(2H)-one, 2-hexyl- Related Literature
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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