4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde

C15H13ClO2S — CID 10424453

IUPAC4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde
SMILESCC(Oc1ccc(C=O)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c1-11(19-15-8-4-13(16)5-9-15)18-14-6-2-12(10-17)3-7-14/h2-11H,1H3
InChIKeyPZEBCFKTSOQRDU-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.67
Rot. Bonds5

About 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde

4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde (PubChem CID 10424453) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde
PubChem CID10424453
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde
SMILESCC(Oc1ccc(C=O)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c1-11(19-15-8-4-13(16)5-9-15)18-14-6-2-12(10-17)3-7-14/h2-11H,1H3
InChIKeyPZEBCFKTSOQRDU-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[1-(4-chlorophenyl)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 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde?
The IUPAC name of 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde (CID 10424453) is 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde.
What is the SMILES notation for 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde?
The canonical SMILES for 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde is CC(Oc1ccc(C=O)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde?
The InChIKey is PZEBCFKTSOQRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-11(19-15-8-4-13(16)5-9-15)18-14-6-2-12(10-17)3-7-14/h2-11H,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde?
4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde has a molecular weight of 292.79 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)sulfanylethoxy]benzaldehyde is sourced from PubChem (CID 10424453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).