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Home > Nitro Compounds > 820961-81-7
820961-81-7 | Benzene, 1-nitro-2-[(3-phenylpropyl)thio]-
CAS No: 820961-81-7 Catalog No: AG0052K3 MDL No:
Product Description
Catalog Number:
AG0052K3
Chemical Name:
Benzene, 1-nitro-2-[(3-phenylpropyl)thio]-
CAS Number:
820961-81-7
Molecular Formula:
C15H15NO2S
Molecular Weight:
273.3501
IUPAC Name:
1-nitro-2-(3-phenylpropylsulfanyl)benzene
InChI:
InChI=1S/C15H15NO2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
InChI Key:
YEOIQCDEOXMBHH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccccc1SCCCc1ccccc1
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.35g/mol
Monoisotopic Mass:
273.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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