2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone

C19H15NO2S — CID 2375394

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H15NO2S/c21-18(14-23-19-8-4-5-13-20(19)22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyUDWVETSTKCQUBA-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.96
Rot. Bonds5

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone (PubChem CID 2375394) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone
PubChem CID2375394
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H15NO2S/c21-18(14-23-19-8-4-5-13-20(19)22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyUDWVETSTKCQUBA-UHFFFAOYSA-N
XLogP3.96
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone (CID 2375394) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone is O=C(CSc1cccc[n+]1[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone?
The InChIKey is UDWVETSTKCQUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c21-18(14-23-19-8-4-5-13-20(19)22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone has a molecular weight of 321.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 2375394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).