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

C14H13NO3S — CID 2342472

IUPAC1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCOc1ccccc1C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C14H13NO3S/c1-18-13-7-3-2-6-11(13)12(16)10-19-14-8-4-5-9-15(14)17/h2-9H,10H2,1H3
InChIKeyKYRGMIFMVGFUOH-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.30
Rot. Bonds5

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

1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2342472) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2342472
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCOc1ccccc1C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C14H13NO3S/c1-18-13-7-3-2-6-11(13)12(16)10-19-14-8-4-5-9-15(14)17/h2-9H,10H2,1H3
InChIKeyKYRGMIFMVGFUOH-UHFFFAOYSA-N
XLogP2.30
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.30
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-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2342472) is 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is COc1ccccc1C(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is KYRGMIFMVGFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-13-7-3-2-6-11(13)12(16)10-19-14-8-4-5-9-15(14)17/h2-9H,10H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 275.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2342472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).