4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C20H17NO5S — CID 54681413

IUPAC4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc([N+](=O)[O-])cc2)oc1=O
InChIInChI=1S/C20H17NO5S/c1-12(2)15-5-3-4-6-18(15)27-19-16(22)11-17(26-20(19)23)13-7-9-14(10-8-13)21(24)25/h3-12,22H,1-2H3
InChIKeyZBESENVODTUUFD-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.20
Rot. Bonds5

About 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681413) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681413
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc([N+](=O)[O-])cc2)oc1=O
InChIInChI=1S/C20H17NO5S/c1-12(2)15-5-3-4-6-18(15)27-19-16(22)11-17(26-20(19)23)13-7-9-14(10-8-13)21(24)25/h3-12,22H,1-2H3
InChIKeyZBESENVODTUUFD-UHFFFAOYSA-N
XLogP5.20
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681413) is 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc([N+](=O)[O-])cc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is ZBESENVODTUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-12(2)15-5-3-4-6-18(15)27-19-16(22)11-17(26-20(19)23)13-7-9-14(10-8-13)21(24)25/h3-12,22H,1-2H3.
What are the key properties of 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 383.43 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-nitrophenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).