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

C17H18O3S — CID 2184087

IUPAC3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C17H18O3S/c1-13-3-6-15(7-4-13)21-10-9-20-16-8-5-14(12-18)11-17(16)19-2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyTZDYHIMDPXWBFS-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.99
Rot. Bonds7

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

3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde (PubChem CID 2184087) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde
PubChem CID2184087
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C17H18O3S/c1-13-3-6-15(7-4-13)21-10-9-20-16-8-5-14(12-18)11-17(16)19-2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyTZDYHIMDPXWBFS-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.99
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 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde (CID 2184087) is 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde is COc1cc(C=O)ccc1OCCSc1ccc(C)cc1.
What is the InChIKey of 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
The InChIKey is TZDYHIMDPXWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-3-6-15(7-4-13)21-10-9-20-16-8-5-14(12-18)11-17(16)19-2/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde?
3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde has a molecular weight of 302.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]benzaldehyde is sourced from PubChem (CID 2184087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).