1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid

C12H9NO3S — CID 2748536

IUPAC1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1c[n+]([O-])ccc1Sc1ccccc1
InChIInChI=1S/C12H9NO3S/c14-12(15)10-8-13(16)7-6-11(10)17-9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyVDCDCKRDCHTUGK-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.17
Rot. Bonds3

About 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid

1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid (PubChem CID 2748536) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid
PubChem CID2748536
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1c[n+]([O-])ccc1Sc1ccccc1
InChIInChI=1S/C12H9NO3S/c14-12(15)10-8-13(16)7-6-11(10)17-9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyVDCDCKRDCHTUGK-UHFFFAOYSA-N
XLogP2.17
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
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 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid (CID 2748536) is 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid is O=C(O)c1c[n+]([O-])ccc1Sc1ccccc1.
What is the InChIKey of 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid?
The InChIKey is VDCDCKRDCHTUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-12(15)10-8-13(16)7-6-11(10)17-9-4-2-1-3-5-9/h1-8H,(H,14,15).
What are the key properties of 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid?
1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-phenylsulfanylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 2748536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).