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50968-81-5 | 1-methyl-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-imidazole
CAS No: 50968-81-5 Catalog No: AG019URO MDL No:MFCD11857927
Product Description
Catalog Number:
AG019URO
Chemical Name:
1-methyl-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-imidazole
CAS Number:
50968-81-5
Molecular Formula:
C11H11N3O2S
Molecular Weight:
249.2889
MDL Number:
MFCD11857927
IUPAC Name:
1-methyl-2-[(2-nitrophenyl)methylsulfanyl]imidazole
InChI:
InChI=1S/C11H11N3O2S/c1-13-7-6-12-11(13)17-8-9-4-2-3-5-10(9)14(15)16/h2-7H,8H2,1H3
InChI Key:
JQMTWRNGPMWTHO-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccccc1CSc1nccn1C
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.288g/mol
Monoisotopic Mass:
249.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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