2-oxo-3-pyridin-4-yl-3-sulfanylpropanal

C8H7NO2S — CID 174251235

IUPAC2-oxo-3-pyridin-4-yl-3-sulfanylpropanal
SMILESO=CC(=O)C(S)c1ccncc1
InChIInChI=1S/C8H7NO2S/c10-5-7(11)8(12)6-1-3-9-4-2-6/h1-5,8,12H
InChIKeyKBQHTGYKCHFLAV-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.82
Rot. Bonds3

About 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal

2-oxo-3-pyridin-4-yl-3-sulfanylpropanal (PubChem CID 174251235) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal.

Molecular Properties

Compound Name2-oxo-3-pyridin-4-yl-3-sulfanylpropanal
PubChem CID174251235
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name2-oxo-3-pyridin-4-yl-3-sulfanylpropanal
SMILESO=CC(=O)C(S)c1ccncc1
InChIInChI=1S/C8H7NO2S/c10-5-7(11)8(12)6-1-3-9-4-2-6/h1-5,8,12H
InChIKeyKBQHTGYKCHFLAV-UHFFFAOYSA-N
XLogP0.82
TPSA47.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal?
The IUPAC name of 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal (CID 174251235) is 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal.
What is the SMILES notation for 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal?
The canonical SMILES for 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal is O=CC(=O)C(S)c1ccncc1.
What is the InChIKey of 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal?
The InChIKey is KBQHTGYKCHFLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-5-7(11)8(12)6-1-3-9-4-2-6/h1-5,8,12H.
What are the key properties of 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal?
2-oxo-3-pyridin-4-yl-3-sulfanylpropanal has a molecular weight of 181.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-pyridin-4-yl-3-sulfanylpropanal is sourced from PubChem (CID 174251235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).