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

C14H14N2O6S2 — CID 139068181

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cccc[n+]1[O-].O=C(O)CSc1cccc[n+]1[O-]
InChIInChI=1S/2C7H7NO3S/c2*9-7(10)5-12-6-3-1-2-4-8(6)11/h2*1-4H,5H2,(H,9,10)
InChIKeyDWFJINPATJWCKE-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.99
Rot. Bonds6

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

2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid (PubChem CID 139068181) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 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 CID139068181
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cccc[n+]1[O-].O=C(O)CSc1cccc[n+]1[O-]
InChIInChI=1S/2C7H7NO3S/c2*9-7(10)5-12-6-3-1-2-4-8(6)11/h2*1-4H,5H2,(H,9,10)
InChIKeyDWFJINPATJWCKE-UHFFFAOYSA-N
XLogP0.99
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342383
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 2341292
N-[(4-methylphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2478019
1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
CID 15165872
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 95164384
1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 54530815
lithium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
CID 88736810
potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
CID 88738121
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
CID 8605349
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2341663

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 139068181) 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-].O=C(O)CSc1cccc[n+]1[O-].
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid?
The InChIKey is DWFJINPATJWCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO3S/c2*9-7(10)5-12-6-3-1-2-4-8(6)11/h2*1-4H,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 370.41 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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 139068181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).