1-sulfidopyridin-1-ium-3-carboxylic acid

C6H5NO2S — CID 141277783

IUPAC1-sulfidopyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+]([S-])c1
InChIInChI=1S/C6H5NO2S/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChIKeyOUKHLYKDRIIBEK-UHFFFAOYSA-N
MW155.18 g/mol
LogP-0.02
Rot. Bonds1

About 1-sulfidopyridin-1-ium-3-carboxylic acid

1-sulfidopyridin-1-ium-3-carboxylic acid (PubChem CID 141277783) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 1-sulfidopyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-sulfidopyridin-1-ium-3-carboxylic acid
PubChem CID141277783
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name1-sulfidopyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+]([S-])c1
InChIInChI=1S/C6H5NO2S/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChIKeyOUKHLYKDRIIBEK-UHFFFAOYSA-N
XLogP-0.02
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
benzoic acid;ethene
CID 160765727
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932

Frequently Asked Questions

What is the IUPAC name of 1-sulfidopyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-sulfidopyridin-1-ium-3-carboxylic acid (CID 141277783) is 1-sulfidopyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-sulfidopyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-sulfidopyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[n+]([S-])c1.
What is the InChIKey of 1-sulfidopyridin-1-ium-3-carboxylic acid?
The InChIKey is OUKHLYKDRIIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9).
What are the key properties of 1-sulfidopyridin-1-ium-3-carboxylic acid?
1-sulfidopyridin-1-ium-3-carboxylic acid has a molecular weight of 155.18 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfidopyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 141277783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).