Cas no 31786-73-9 (1,2-Benzisothiazol-3(2H)-one,2-[4-[(2-mercaptoethyl)amino]butyl]-, 1,1-dioxide, hydrobromide (1:1))
![1,2-Benzisothiazol-3(2H)-one,2-[4-[(2-mercaptoethyl)amino]butyl]-, 1,1-dioxide, hydrobromide (1:1) structure](https://ossimg.kuujia.com/scimg/32000/31786-73-9x500.png)
31786-73-9 structure
Product Name:1,2-Benzisothiazol-3(2H)-one,2-[4-[(2-mercaptoethyl)amino]butyl]-, 1,1-dioxide, hydrobromide (1:1)
CAS No:31786-73-9
MF:C13H19BrN2O3S2
MW:395.335560083389
CID:320256
PubChem ID:208209
Update Time:2025-04-19
1,2-Benzisothiazol-3(2H)-one,2-[4-[(2-mercaptoethyl)amino]butyl]-, 1,1-dioxide, hydrobromide (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisothiazol-3(2H)-one,2-[4-[(2-mercaptoethyl)amino]butyl]-, 1,1-dioxide, hydrobromide (1:1)
- 1,1-dioxo-2-[4-(2-sulfanylethylamino)butyl]-1,2-benzothiazol-3-one,hydrobromide
- 2-(4-(3-Oxo-1,2-benzisothiazolin-2-yl)butylamino)ethanethiol, S,S-dioxide, hydrogen bromide
- 31786-73-9
- DTXSID30185657
- Ethanethiol, 2-(4-(3-oxo-1,2-benzisothiazolin-2-yl)butylamino)-, S,S-dioxide, hydrobromide
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- Inchi： 1S/C13H18N2O3S2.BrH/c16-13-11-5-1-2-6-12(11)20(17,18)15(13)9-4-3-7-14-8-10-19;/h1-2,5-6,14,19H,3-4,7-10H2;1H
- InChI Key： WZOHVOAHMABJFY-UHFFFAOYSA-N
- SMILES： Br.S1(C2C=CC=CC=2C(N1CCCCNCCS)=O)(=O)=O
Computed Properties
- Exact Mass: 394.00217
- Monoisotopic Mass: 394.00205g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 7
- Complexity: 433
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 75.9?2
Experimental Properties
- PSA: 66.48
1,2-Benzisothiazol-3(2H)-one,2-[4-[(2-mercaptoethyl)amino]butyl]-, 1,1-dioxide, hydrobromide (1:1) Related Literature
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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