2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid

C12H9N2O4S2+ — CID 139461459

IUPAC2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](SSc2ncccc2C(=O)O)c1
InChIInChI=1S/C12H8N2O4S2/c15-11(16)8-3-2-6-14(7-8)20-19-10-9(12(17)18)4-1-5-13-10/h1-7H,(H-,15,16,17,18)/p+1
InChIKeyLZMYACQAWWSYMY-UHFFFAOYSA-O
MW309.35 g/mol
LogP1.97
Rot. Bonds5

About 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid

2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid (PubChem CID 139461459) has the molecular formula C12H9N2O4S2+ and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid
PubChem CID139461459
Molecular FormulaC12H9N2O4S2+
Molecular Weight309.35 g/mol
Exact Mass309.00
IUPAC Name2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](SSc2ncccc2C(=O)O)c1
InChIInChI=1S/C12H8N2O4S2/c15-11(16)8-3-2-6-14(7-8)20-19-10-9(12(17)18)4-1-5-13-10/h1-7H,(H-,15,16,17,18)/p+1
InChIKeyLZMYACQAWWSYMY-UHFFFAOYSA-O
XLogP1.97
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 129081855
2-(propyldisulfanyl)pyridine-3-carboxylic acid
CID 86193847
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CID 24694206
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
CID 165344033
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 107548795
2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 64588756
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid (CID 139461459) is 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc[n+](SSc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LZMYACQAWWSYMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8N2O4S2/c15-11(16)8-3-2-6-14(7-8)20-19-10-9(12(17)18)4-1-5-13-10/h1-7H,(H-,15,16,17,18)/p+1.
What are the key properties of 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid?
2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139461459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).