3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde

C18H20O3S — CID 2188092

IUPAC3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C18H20O3S/c1-3-20-18-12-15(13-19)6-9-17(18)21-10-11-22-16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyCSWFAWIUYNQZLI-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.38
Rot. Bonds8

About 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde

3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde (PubChem CID 2188092) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde
PubChem CID2188092
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C18H20O3S/c1-3-20-18-12-15(13-19)6-9-17(18)21-10-11-22-16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyCSWFAWIUYNQZLI-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde 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 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde (CID 2188092) is 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde is CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1.
What is the InChIKey of 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
The InChIKey is CSWFAWIUYNQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-20-18-12-15(13-19)6-9-17(18)21-10-11-22-16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde has a molecular weight of 316.42 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde is sourced from PubChem (CID 2188092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).