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Home > Imidazoles > 89029-08-3
89029-08-3 | 1H-Benzimidazole, 2-(ethylsulfonyl)-5-isothiocyanato-
CAS No: 89029-08-3 Catalog No: AG004356 MDL No:
Product Description
Catalog Number:
AG004356
Chemical Name:
1H-Benzimidazole, 2-(ethylsulfonyl)-5-isothiocyanato-
CAS Number:
89029-08-3
Molecular Formula:
C10H9N3O2S2
Molecular Weight:
267.3274
IUPAC Name:
2-ethylsulfonyl-6-isothiocyanato-1H-benzimidazole
InChI:
InChI=1S/C10H9N3O2S2/c1-2-17(14,15)10-12-8-4-3-7(11-6-16)5-9(8)13-10/h3-5H,2H2,1H3,(H,12,13)
InChI Key:
NQAIUSZENCQORP-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc2c(c1)nc([nH]2)S(=O)(=O)CC
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.014g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.321g/mol
Monoisotopic Mass:
267.014g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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