Cas no 157764-12-0 (2-Benzothiazoleacetonitrile,7-methyl-)
157764-12-0 structure
Product Name:2-Benzothiazoleacetonitrile,7-methyl-
CAS No:157764-12-0
MF:C10H8N2S
MW:188.248920440674
CID:107896
Update Time:2024-03-05
2-Benzothiazoleacetonitrile,7-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-Benzothiazoleacetonitrile,7-methyl-
- 2-Benzothiazoleacetonitrile,7-methyl-(9CI)
- 2-Benzothiazoleacetonitrile, 7-methyl-
-
- Inchi： 1S/C10H8N2S/c1-7-3-2-4-8-10(7)13-9(12-8)5-6-11/h2-4H,5H2,1H3
- InChI Key： MZMZIAAVAOPDBH-UHFFFAOYSA-N
- SMILES： S1C2=C(C)C=CC=C2N=C1CC#N
Computed Properties
- Exact Mass: 188.04094
- 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
- Topological Polar Surface Area: 64.9A^2
Experimental Properties
- PSA: 36.68
2-Benzothiazoleacetonitrile,7-methyl- Related Literature
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Richa Sardessai,Shobhana Krishnaswamy,Mysore S. Shashidhar CrystEngComm, 2012,14, 8010-8016
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Yingbo Li,Nada Mehio,Huizhou Liu,Sheng Dai Green Chem., 2015,17, 2981-2993
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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