2-hydroxy-3-pyridin-4-ylsulfanylpropanal

C8H9NO2S — CID 88605473

IUPAC2-hydroxy-3-pyridin-4-ylsulfanylpropanal
SMILESO=CC(O)CSc1ccncc1
InChIInChI=1S/C8H9NO2S/c10-5-7(11)6-12-8-1-3-9-4-2-8/h1-5,7,11H,6H2
InChIKeyNHHYFTDLNIBHOJ-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.73
Rot. Bonds4

About 2-hydroxy-3-pyridin-4-ylsulfanylpropanal

2-hydroxy-3-pyridin-4-ylsulfanylpropanal (PubChem CID 88605473) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-hydroxy-3-pyridin-4-ylsulfanylpropanal.

Molecular Properties

Compound Name2-hydroxy-3-pyridin-4-ylsulfanylpropanal
PubChem CID88605473
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-hydroxy-3-pyridin-4-ylsulfanylpropanal
SMILESO=CC(O)CSc1ccncc1
InChIInChI=1S/C8H9NO2S/c10-5-7(11)6-12-8-1-3-9-4-2-8/h1-5,7,11H,6H2
InChIKeyNHHYFTDLNIBHOJ-UHFFFAOYSA-N
XLogP0.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-pyridin-4-ylsulfanylpropanal?
The IUPAC name of 2-hydroxy-3-pyridin-4-ylsulfanylpropanal (CID 88605473) is 2-hydroxy-3-pyridin-4-ylsulfanylpropanal.
What is the SMILES notation for 2-hydroxy-3-pyridin-4-ylsulfanylpropanal?
The canonical SMILES for 2-hydroxy-3-pyridin-4-ylsulfanylpropanal is O=CC(O)CSc1ccncc1.
What is the InChIKey of 2-hydroxy-3-pyridin-4-ylsulfanylpropanal?
The InChIKey is NHHYFTDLNIBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-5-7(11)6-12-8-1-3-9-4-2-8/h1-5,7,11H,6H2.
What are the key properties of 2-hydroxy-3-pyridin-4-ylsulfanylpropanal?
2-hydroxy-3-pyridin-4-ylsulfanylpropanal has a molecular weight of 183.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-pyridin-4-ylsulfanylpropanal is sourced from PubChem (CID 88605473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).