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89806-11-1 | Pyridine, 4-[5-(butylsulfonyl)-1,3,4-thiadiazol-2-yl]-, 1-oxide
CAS No: 89806-11-1 Catalog No: AG003YA9 MDL No:
Product Description
Catalog Number:
AG003YA9
Chemical Name:
Pyridine, 4-[5-(butylsulfonyl)-1,3,4-thiadiazol-2-yl]-, 1-oxide
CAS Number:
89806-11-1
Molecular Formula:
C11H13N3O3S2
Molecular Weight:
299.3692
IUPAC Name:
2-butylsulfonyl-5-(1-oxidopyridin-1-ium-4-yl)-1,3,4-thiadiazole
InChI:
InChI=1S/C11H13N3O3S2/c1-2-3-8-19(16,17)11-13-12-10(18-11)9-4-6-14(15)7-5-9/h4-7H,2-3,8H2,1H3
InChI Key:
MLGAVOVOCYTBKN-UHFFFAOYSA-N
SMILES:
CCCCS(=O)(=O)c1nnc(s1)c1cc[n+](cc1)[O-]
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.04g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.363g/mol
Monoisotopic Mass:
299.04g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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