5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one

C17H11NO4S — CID 11727102

IUPAC5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one
SMILESO=c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1
InChIInChI=1S/C17H11NO4S/c19-16-11-10-15(17(22-16)12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)18(20)21/h1-11H
InChIKeyOCUCIMRZQLVLQZ-UHFFFAOYSA-N
MW325.35 g/mol
LogP4.37
Rot. Bonds4

About 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one

5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one (PubChem CID 11727102) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one
PubChem CID11727102
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one
SMILESO=c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1
InChIInChI=1S/C17H11NO4S/c19-16-11-10-15(17(22-16)12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)18(20)21/h1-11H
InChIKeyOCUCIMRZQLVLQZ-UHFFFAOYSA-N
XLogP4.37
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-(4-nitro-phenyl)-pyran-2-one
CID 54681413
2(3H)-Furanone, 3-[(4-nitrophenyl)methylene]-5-phenyl-
CID 1551721
4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-(3-nitro-phenyl)-pyran-2-one
CID 54731820
4-Methyl-7-(4-nitrophenyl)sulfanylchromen-2-one
CID 172436482
2-((4-Methylphenyl)thio)-5-nitrobenzyl 3-phenylacrylate
CID 1715686
Methyl 4-[(4-nitrophenyl)sulfanylmethyl]benzoate
CID 1542456
3-(3-nitrobenzylidene)-5-phenyl-2(3H)-furanone
CID 2253199
5,5-Dimethyl-2-[(4-nitrophenyl)sulfanyl]-3-oxocyclohex-1-en-1-yl 4-fluorobenzoate
CID 1241286
Methyl 5-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
CID 126697260
Methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
CID 126697319
Methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 727256
(2R,3S)-3-((4-Nitrophenyl)thio)-2-phenyltetrahydro-2H-pyran
CID 85090302

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one?
The IUPAC name of 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one (CID 11727102) is 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one.
What is the SMILES notation for 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one?
The canonical SMILES for 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one is O=c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one?
The InChIKey is OCUCIMRZQLVLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-16-11-10-15(17(22-16)12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)18(20)21/h1-11H.
What are the key properties of 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one?
5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one has a molecular weight of 325.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)sulfanyl-6-phenylpyran-2-one is sourced from PubChem (CID 11727102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).