Cas no 13242-99-4 (Benzothiazole,6-isothiocyanato-2-methyl-)
13242-99-4 structure
Product Name:Benzothiazole,6-isothiocyanato-2-methyl-
CAS No:13242-99-4
MF:C9H6N2S2
MW:206.287338733673
CID:119410
PubChem ID:12228065
Update Time:2025-04-18
Benzothiazole,6-isothiocyanato-2-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzothiazole,6-isothiocyanato-2-methyl-
- Benzothiazole, 6-isothiocyanato-2-methyl- (9CI)
- SCHEMBL9811755
- 13242-99-4
- 6-Isothiocyanato-2-methyl-1,3-benzothiazole
- Benzothiazole, 6-isothiocyanato-2-methyl-
- SCOUDZBDBWMRTJ-UHFFFAOYSA-N
-
- Inchi： 1S/C9H6N2S2/c1-6-11-8-3-2-7(10-5-12)4-9(8)13-6/h2-4H,1H3
- InChI Key： SCOUDZBDBWMRTJ-UHFFFAOYSA-N
- SMILES： S1C(C)=NC2C=CC(=CC1=2)N=C=S
Computed Properties
- Exact Mass: 205.99738
- Monoisotopic Mass: 205.99724055g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 238
- 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: 4.2
- Topological Polar Surface Area: 85.6?2
Experimental Properties
- PSA: 25.25
Benzothiazole,6-isothiocyanato-2-methyl- Related Literature
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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