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Home > Imidazoles > 88218-08-0
88218-08-0 | 1H-Benzimidazole, 2-(butylthio)-4-nitro-
CAS No: 88218-08-0 Catalog No: AG004BBE MDL No:
Product Description
Catalog Number:
AG004BBE
Chemical Name:
1H-Benzimidazole, 2-(butylthio)-4-nitro-
CAS Number:
88218-08-0
Molecular Formula:
C11H13N3O2S
Molecular Weight:
251.3048
IUPAC Name:
2-butylsulfanyl-4-nitro-1H-benzimidazole
InChI:
InChI=1S/C11H13N3O2S/c1-2-3-7-17-11-12-8-5-4-6-9(14(15)16)10(8)13-11/h4-6H,2-3,7H2,1H3,(H,12,13)
InChI Key:
JIZWHPKVPJVJRP-UHFFFAOYSA-N
SMILES:
CCCCSc1nc2c([nH]1)cccc2[N+](=O)[O-]
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.073g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.304g/mol
Monoisotopic Mass:
251.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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