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Home > Nitro Compounds > 116987-25-8
116987-25-8 | 2-{[(4-nitrophenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
CAS No: 116987-25-8 Catalog No: AG00IS2G MDL No:MFCD01817494
Product Description
Catalog Number:
AG00IS2G
Chemical Name:
2-{[(4-nitrophenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
CAS Number:
116987-25-8
Molecular Formula:
C15H11N3O3S
Molecular Weight:
313.3311
MDL Number:
MFCD01817494
IUPAC Name:
2-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
InChI:
InChI=1S/C15H11N3O3S/c19-18(20)13-8-6-11(7-9-13)10-22-15-17-16-14(21-15)12-4-2-1-3-5-12/h1-9H,10H2
InChI Key:
LVEUPRMZIHFCTC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CSc1nnc(o1)c1ccccc1
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.052g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.331g/mol
Monoisotopic Mass:
313.052g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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