3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde

C17H18O3S — CID 79227554

IUPAC3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
SMILESCCOc1cccc(C=O)c1OCCSc1ccccc1
InChIInChI=1S/C17H18O3S/c1-2-19-16-10-6-7-14(13-18)17(16)20-11-12-21-15-8-4-3-5-9-15/h3-10,13H,2,11-12H2,1H3
InChIKeyZTQRNBYWSOYCFE-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.07
Rot. Bonds8

About 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde

3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde (PubChem CID 79227554) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
PubChem CID79227554
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
SMILESCCOc1cccc(C=O)c1OCCSc1ccccc1
InChIInChI=1S/C17H18O3S/c1-2-19-16-10-6-7-14(13-18)17(16)20-11-12-21-15-8-4-3-5-9-15/h3-10,13H,2,11-12H2,1H3
InChIKeyZTQRNBYWSOYCFE-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.07
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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Related Compounds

3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
CID 43366499
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
3-ethoxy-2-(2-methylidenebutoxy)benzaldehyde
CID 66044765
3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
CID 61491424
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde?
The IUPAC name of 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde (CID 79227554) is 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde.
What is the SMILES notation for 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde?
The canonical SMILES for 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde is CCOc1cccc(C=O)c1OCCSc1ccccc1.
What is the InChIKey of 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde?
The InChIKey is ZTQRNBYWSOYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-2-19-16-10-6-7-14(13-18)17(16)20-11-12-21-15-8-4-3-5-9-15/h3-10,13H,2,11-12H2,1H3.
What are the key properties of 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde?
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde has a molecular weight of 302.40 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde is sourced from PubChem (CID 79227554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).