6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde

C9H9NOS — CID 169454911

IUPAC6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(C=CCS)nc1
InChIInChI=1S/C9H9NOS/c11-7-8-3-4-9(10-6-8)2-1-5-12/h1-4,6-7,12H,5H2
InChIKeyXHIZMCLAQBWWPU-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.84
Rot. Bonds3

About 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde

6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde (PubChem CID 169454911) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde
PubChem CID169454911
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(C=CCS)nc1
InChIInChI=1S/C9H9NOS/c11-7-8-3-4-9(10-6-8)2-1-5-12/h1-4,6-7,12H,5H2
InChIKeyXHIZMCLAQBWWPU-UHFFFAOYSA-N
XLogP1.84
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde (CID 169454911) is 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde is O=Cc1ccc(C=CCS)nc1.
What is the InChIKey of 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde?
The InChIKey is XHIZMCLAQBWWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-7-8-3-4-9(10-6-8)2-1-5-12/h1-4,6-7,12H,5H2.
What are the key properties of 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde?
6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde has a molecular weight of 179.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 169454911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).