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89806-09-7 | Pyridine, 4-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-, 1-oxide
CAS No: 89806-09-7 Catalog No: AG003ZHD MDL No:
Product Description
Catalog Number:
AG003ZHD
Chemical Name:
Pyridine, 4-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-, 1-oxide
CAS Number:
89806-09-7
Molecular Formula:
C9H9N3O3S2
Molecular Weight:
271.3161
IUPAC Name:
2-ethylsulfonyl-5-(1-oxidopyridin-1-ium-4-yl)-1,3,4-thiadiazole
InChI:
InChI=1S/C9H9N3O3S2/c1-2-17(14,15)9-11-10-8(16-9)7-3-5-12(13)6-4-7/h3-6H,2H2,1H3
InChI Key:
NKPIOPXFLUZQOP-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)c1nnc(s1)c1cc[n+](cc1)[O-]
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.009g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.309g/mol
Monoisotopic Mass:
271.009g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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