Cas no 71680-87-0 (2-Benzothiazolamine,6-(ethylthio)-)
71680-87-0 structure
Product Name:2-Benzothiazolamine,6-(ethylthio)-
CAS No:71680-87-0
MF:C9H10N2S2
MW:210.319098949432
CID:548385
Update Time:2024-03-05
2-Benzothiazolamine,6-(ethylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Benzothiazolamine,6-(ethylthio)-
- Benzothiazole,2-amino-6-(ethylthio)- (6CI)
- 2-Benzothiazolamine,6-(ethylthio)-(9CI)
- 2-Benzothiazolamine, 6-(ethylthio)-
-
- Inchi： 1S/C9H10N2S2/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
- InChI Key： RININMAUMXQUHW-UHFFFAOYSA-N
- SMILES： S1C2=CC(SCC)=CC=C2N=C1N
Computed Properties
- Exact Mass: 210.0287
- Monoisotopic Mass: 210.029
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 177
- 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: 92.4A^2
Experimental Properties
- Density: 1.33±0.1 g/cm3(Predicted)
- Melting Point: 137-139 °C
- Boiling Point: 389.1±34.0 °C(Predicted)
- PSA: 38.91
- pka: 4.05±0.10(Predicted)
2-Benzothiazolamine,6-(ethylthio)- Related Literature
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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