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Home > Nitro Compounds > 332869-58-6
332869-58-6 | 2-(4-Methyl-benzylsulfanyl)-5-(4-nitro-phenyl)-[1,3,4]oxadiazole
CAS No: 332869-58-6 Catalog No: AG01EVBC MDL No:
Product Description
Catalog Number:
AG01EVBC
Chemical Name:
2-(4-Methyl-benzylsulfanyl)-5-(4-nitro-phenyl)-[1,3,4]oxadiazole
CAS Number:
332869-58-6
Molecular Formula:
C16H13N3O3S
Molecular Weight:
327.3577
IUPAC Name:
2-[(4-methylphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
InChI:
InChI=1S/C16H13N3O3S/c1-11-2-4-12(5-3-11)10-23-16-18-17-15(22-16)13-6-8-14(9-7-13)19(20)21/h2-9H,10H2,1H3
InChI Key:
ZMTLLFOBDMILIS-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)CSc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.068g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.358g/mol
Monoisotopic Mass:
327.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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