3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one

C21H17NO3S — CID 11279957

IUPAC3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H17NO3S/c23-20(16-7-3-1-4-8-16)15-21(26-19-9-5-2-6-10-19)17-11-13-18(14-12-17)22(24)25/h1-14,21H,15H2
InChIKeyLVIJNNXBCNHRMC-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.70
Rot. Bonds7

About 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one

3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one (PubChem CID 11279957) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
PubChem CID11279957
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H17NO3S/c23-20(16-7-3-1-4-8-16)15-21(26-19-9-5-2-6-10-19)17-11-13-18(14-12-17)22(24)25/h1-14,21H,15H2
InChIKeyLVIJNNXBCNHRMC-UHFFFAOYSA-N
XLogP5.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 3904209
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 2129982
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 2827155

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The IUPAC name of 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one (CID 11279957) is 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one is O=C(CC(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The InChIKey is LVIJNNXBCNHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-20(16-7-3-1-4-8-16)15-21(26-19-9-5-2-6-10-19)17-11-13-18(14-12-17)22(24)25/h1-14,21H,15H2.
What are the key properties of 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one has a molecular weight of 363.44 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 11279957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).