4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde

C17H17ClO3S — CID 2228347

IUPAC4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO3S/c1-2-20-17-11-13(12-19)3-8-16(17)21-9-10-22-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3
InChIKeyLHCPEUGCFXLWOU-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.72
Rot. Bonds8

About 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde

4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde (PubChem CID 2228347) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde
PubChem CID2228347
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO3S/c1-2-20-17-11-13(12-19)3-8-16(17)21-9-10-22-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3
InChIKeyLHCPEUGCFXLWOU-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde (CID 2228347) is 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde?
The InChIKey is LHCPEUGCFXLWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-2-20-17-11-13(12-19)3-8-16(17)21-9-10-22-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde?
4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde has a molecular weight of 336.84 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 2228347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).