1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol

C8H11NO2S — CID 54530815

IUPAC1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
SMILESCC(O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C8H11NO2S/c1-7(10)6-12-8-4-2-3-5-9(8)11/h2-5,7,10H,6H2,1H3
InChIKeyOKOLPSUUEPSIHH-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.79
Rot. Bonds3

About 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol

1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol (PubChem CID 54530815) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
PubChem CID54530815
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
SMILESCC(O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C8H11NO2S/c1-7(10)6-12-8-4-2-3-5-9(8)11/h2-5,7,10H,6H2,1H3
InChIKeyOKOLPSUUEPSIHH-UHFFFAOYSA-N
XLogP0.79
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.79
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-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol (CID 54530815) is 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol is CC(O)CSc1cccc[n+]1[O-].
What is the InChIKey of 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The InChIKey is OKOLPSUUEPSIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-7(10)6-12-8-4-2-3-5-9(8)11/h2-5,7,10H,6H2,1H3.
What are the key properties of 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol has a molecular weight of 185.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 54530815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).