Cas no 50830-58-5 (1,3,4-Thiadiazole, 2-isocyanato-5-(trifluoromethyl)-)
50830-58-5 structure
Product Name:1,3,4-Thiadiazole, 2-isocyanato-5-(trifluoromethyl)-
CAS No:50830-58-5
MF:C4F3N3OS
MW:195.122509002686
CID:1569773
PubChem ID:13141895
Update Time:2025-04-21
1,3,4-Thiadiazole, 2-isocyanato-5-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3,4-Thiadiazole, 2-isocyanato-5-(trifluoromethyl)-
- 2-isocyanato-5-(trifluoromethyl)-1,3,4-thiadiazole
- DB-182310
- DTXSID00521341
- trifluoromethyl-1,3,4-thiadiazol-2-yl isocyanate
- SCHEMBL4903693
- 2-trifluoromethyl-1,3,4-thiadiazol-5-yl isocyanate
- 50830-58-5
-
- Inchi： 1S/C4F3N3OS/c5-4(6,7)2-9-10-3(12-2)8-1-11
- InChI Key： LJGUQVJJWFWIBA-UHFFFAOYSA-N
- SMILES： S1C(N=C=O)=NN=C1C(F)(F)F
Computed Properties
- Exact Mass: 194.9715
- Monoisotopic Mass: 194.97141729g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 214
- 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: 83.4?2
Experimental Properties
- PSA: 55.21
1,3,4-Thiadiazole, 2-isocyanato-5-(trifluoromethyl)- Related Literature
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
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