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

C11H9NO3S — CID 2413702

IUPAC1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccco1
InChIInChI=1S/C11H9NO3S/c13-9(10-4-3-7-15-10)8-16-11-5-1-2-6-12(11)14/h1-7H,8H2
InChIKeyWHLRVWGAABFXEG-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.89
Rot. Bonds4

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

1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2413702) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2413702
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccco1
InChIInChI=1S/C11H9NO3S/c13-9(10-4-3-7-15-10)8-16-11-5-1-2-6-12(11)14/h1-7H,8H2
InChIKeyWHLRVWGAABFXEG-UHFFFAOYSA-N
XLogP1.89
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.89
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-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2413702) is 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is WHLRVWGAABFXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-9(10-4-3-7-15-10)8-16-11-5-1-2-6-12(11)14/h1-7H,8H2.
What are the key properties of 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 235.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2413702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).