Cas no 157764-08-4 (2-(5-Methyl-1,3-benzothiazol-2-yl)acetonitrile)
157764-08-4 structure
Product Name:2-(5-Methyl-1,3-benzothiazol-2-yl)acetonitrile
CAS No:157764-08-4
MF:C10H8N2S
MW:188.248920440674
CID:107894
Update Time:2023-08-02
2-(5-Methyl-1,3-benzothiazol-2-yl)acetonitrile Chemical and Physical Properties
Names and Identifiers
-
- 2-Benzothiazoleacetonitrile,5-methyl-
- 2-Benzothiazoleacetonitrile,5-methyl-(9CI)
- 2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile
- 2-(5-Methyl-1,3-benzothiazol-2-yl)acetonitrile
-
- Inchi： 1S/C10H8N2S/c1-7-2-3-9-8(6-7)12-10(13-9)4-5-11/h2-3,6H,4H2,1H3
- InChI Key： LWLRJKLEVFVUIL-UHFFFAOYSA-N
- SMILES： S1C(CC#N)=NC2C=C(C)C=CC1=2
Computed Properties
- Exact Mass: 188.041
- Monoisotopic Mass: 188.041
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 232
- 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: 2.4
- Topological Polar Surface Area: 64.9
2-(5-Methyl-1,3-benzothiazol-2-yl)acetonitrile Related Literature
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
-
Rongyan Guo,Tao Li,Shuie Shi J. Mater. Chem. C, 2019,7, 5148-5154
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