2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde

C13H11NO2S — CID 79332733

IUPAC2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SC1COC1
InChIInChI=1S/C13H11NO2S/c15-6-10-5-9-3-1-2-4-12(9)14-13(10)17-11-7-16-8-11/h1-6,11H,7-8H2
InChIKeyGNECZCINKIMICB-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.54
Rot. Bonds3

About 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde

2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde (PubChem CID 79332733) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde
PubChem CID79332733
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SC1COC1
InChIInChI=1S/C13H11NO2S/c15-6-10-5-9-3-1-2-4-12(9)14-13(10)17-11-7-16-8-11/h1-6,11H,7-8H2
InChIKeyGNECZCINKIMICB-UHFFFAOYSA-N
XLogP2.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde?
The IUPAC name of 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde (CID 79332733) is 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde?
The canonical SMILES for 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde is O=Cc1cc2ccccc2nc1SC1COC1.
What is the InChIKey of 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde?
The InChIKey is GNECZCINKIMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-6-10-5-9-3-1-2-4-12(9)14-13(10)17-11-7-16-8-11/h1-6,11H,7-8H2.
What are the key properties of 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde?
2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde has a molecular weight of 245.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-ylsulfanyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 79332733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).