1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C15H11NO3S — CID 2383047

IUPAC1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1
InChIInChI=1S/C15H11NO3S/c17-12(10-20-15-7-3-4-8-16(15)18)14-9-11-5-1-2-6-13(11)19-14/h1-9H,10H2
InChIKeyFOPPHMLDLNRHIQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.04
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2383047) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2383047
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1
InChIInChI=1S/C15H11NO3S/c17-12(10-20-15-7-3-4-8-16(15)18)14-9-11-5-1-2-6-13(11)19-14/h1-9H,10H2
InChIKeyFOPPHMLDLNRHIQ-UHFFFAOYSA-N
XLogP3.04
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.04
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 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2383047) is 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is FOPPHMLDLNRHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-12(10-20-15-7-3-4-8-16(15)18)14-9-11-5-1-2-6-13(11)19-14/h1-9H,10H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 285.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2383047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).