2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one

C14H9NO4S — CID 10334241

IUPAC2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one
SMILESO=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H9NO4S/c16-12-8-14(10-4-3-7-15(17)9-10)20(18,19)13-6-2-1-5-11(12)13/h1-9H
InChIKeyYKWJMMLEICAOCE-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.33
Rot. Bonds1

About 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one

2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one (PubChem CID 10334241) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one
PubChem CID10334241
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Name2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one
SMILESO=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H9NO4S/c16-12-8-14(10-4-3-7-15(17)9-10)20(18,19)13-6-2-1-5-11(12)13/h1-9H
InChIKeyYKWJMMLEICAOCE-UHFFFAOYSA-N
XLogP1.33
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one?
The IUPAC name of 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one (CID 10334241) is 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one is O=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one?
The InChIKey is YKWJMMLEICAOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S/c16-12-8-14(10-4-3-7-15(17)9-10)20(18,19)13-6-2-1-5-11(12)13/h1-9H.
What are the key properties of 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one?
2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one has a molecular weight of 287.30 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 10334241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).