2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde

C12H11NO2S — CID 86662005

IUPAC2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde
SMILESCOc1ccc2ncc(SCC=O)cc2c1
InChIInChI=1S/C12H11NO2S/c1-15-10-2-3-12-9(6-10)7-11(8-13-12)16-5-4-14/h2-4,6-8H,5H2,1H3
InChIKeyZMYJQEVGWRQXML-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.53
Rot. Bonds4

About 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde

2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde (PubChem CID 86662005) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde
PubChem CID86662005
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde
SMILESCOc1ccc2ncc(SCC=O)cc2c1
InChIInChI=1S/C12H11NO2S/c1-15-10-2-3-12-9(6-10)7-11(8-13-12)16-5-4-14/h2-4,6-8H,5H2,1H3
InChIKeyZMYJQEVGWRQXML-UHFFFAOYSA-N
XLogP2.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde 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-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde?
The IUPAC name of 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde (CID 86662005) is 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde?
The canonical SMILES for 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde is COc1ccc2ncc(SCC=O)cc2c1.
What is the InChIKey of 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde?
The InChIKey is ZMYJQEVGWRQXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-10-2-3-12-9(6-10)7-11(8-13-12)16-5-4-14/h2-4,6-8H,5H2,1H3.
What are the key properties of 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde?
2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde has a molecular weight of 233.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde is sourced from PubChem (CID 86662005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).