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334503-60-5 | 2-(2-Bromo-phenyl)-5-(4-nitro-benzylsulfanyl)-[1,3,4]oxadiazole
CAS No: 334503-60-5 Catalog No: AG01EVFS MDL No:
Product Description
Catalog Number:
AG01EVFS
Chemical Name:
2-(2-Bromo-phenyl)-5-(4-nitro-benzylsulfanyl)-[1,3,4]oxadiazole
CAS Number:
334503-60-5
Molecular Formula:
C15H10BrN3O3S
Molecular Weight:
392.2272
IUPAC Name:
2-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
InChI:
InChI=1S/C15H10BrN3O3S/c16-13-4-2-1-3-12(13)14-17-18-15(22-14)23-9-10-5-7-11(8-6-10)19(20)21/h1-8H,9H2
InChI Key:
IUNBNLRFZPLDJD-UHFFFAOYSA-N
SMILES:
Brc1ccccc1c1nnc(o1)SCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.963g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
392.227g/mol
Monoisotopic Mass:
390.963g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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