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Home > Imidazoles > 88218-03-5
88218-03-5 | 1H-Benzimidazole, 4-nitro-2-[[(phenylmethyl)thio]methyl]-
CAS No: 88218-03-5 Catalog No: AG004BE8 MDL No:
Product Description
Catalog Number:
AG004BE8
Chemical Name:
1H-Benzimidazole, 4-nitro-2-[[(phenylmethyl)thio]methyl]-
CAS Number:
88218-03-5
Molecular Formula:
C15H13N3O2S
Molecular Weight:
299.3476
IUPAC Name:
2-(benzylsulfanylmethyl)-4-nitro-1H-benzimidazole
InChI:
InChI=1S/C15H13N3O2S/c19-18(20)13-8-4-7-12-15(13)17-14(16-12)10-21-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChI Key:
JAQHSCKXDFYODR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc2c1nc([nH]2)CSCc1ccccc1
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.073g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.348g/mol
Monoisotopic Mass:
299.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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