Cas no 84654-34-2 (3-Isoxazolecarbonitrile,5-[(methylthio)methyl]-)
![3-Isoxazolecarbonitrile,5-[(methylthio)methyl]- structure](https://ossimg.kuujia.com/scimg/85000/84654-34-2x500.png)
84654-34-2 structure
Product Name:3-Isoxazolecarbonitrile,5-[(methylthio)methyl]-
CAS No:84654-34-2
MF:C6H6N2OS
MW:154.189639568329
CID:707428
PubChem ID:13124961
Update Time:2025-04-19
3-Isoxazolecarbonitrile,5-[(methylthio)methyl]- Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoxazolecarbonitrile,5-[(methylthio)methyl]-
- 3-Isoxazolecarbonitrile,5-[(methylthio)methyl]-(9CI)
- 5-((methylthio)methyl)isoxazole-3-carbonitrile
- 84654-34-2
-
- Inchi： 1S/C6H6N2OS/c1-10-4-6-2-5(3-7)8-9-6/h2H,4H2,1H3
- InChI Key： JHVFPXYZBOIZGI-UHFFFAOYSA-N
- SMILES： S(C)CC1=CC(C#N)=NO1
Computed Properties
- Exact Mass: 154.02008399g/mol
- Monoisotopic Mass: 154.02008399g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 153
- 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: 0.9
- Topological Polar Surface Area: 75.1?2
3-Isoxazolecarbonitrile,5-[(methylthio)methyl]- Related Literature
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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