2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid

C7H7NO3S — CID 2063326

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C7H7NO3S/c9-7(10)5-12-6-3-1-2-4-8(6)11/h1-4H,5H2,(H,9,10)
InChIKeyOWRBTFBDKKDWIA-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.50
Rot. Bonds3

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid

2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid (PubChem CID 2063326) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
PubChem CID2063326
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C7H7NO3S/c9-7(10)5-12-6-3-1-2-4-8(6)11/h1-4H,5H2,(H,9,10)
InChIKeyOWRBTFBDKKDWIA-UHFFFAOYSA-N
XLogP0.50
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.50
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 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid (CID 2063326) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid is O=C(O)CSc1cccc[n+]1[O-].
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid?
The InChIKey is OWRBTFBDKKDWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-7(10)5-12-6-3-1-2-4-8(6)11/h1-4H,5H2,(H,9,10).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid?
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid has a molecular weight of 185.20 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid is sourced from PubChem (CID 2063326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).