3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde

C15H18N2O4S — CID 23009969

IUPAC3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(CC)o1
InChIInChI=1S/C15H18N2O4S/c1-3-14-16-17-15(21-14)22-8-7-20-12-6-5-11(10-18)9-13(12)19-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyDCFWXEQQTXLHEB-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.01
Rot. Bonds9

About 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde

3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde (PubChem CID 23009969) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
PubChem CID23009969
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(CC)o1
InChIInChI=1S/C15H18N2O4S/c1-3-14-16-17-15(21-14)22-8-7-20-12-6-5-11(10-18)9-13(12)19-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyDCFWXEQQTXLHEB-UHFFFAOYSA-N
XLogP3.01
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010001
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010145
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009974
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-ethoxy-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 166173195
4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010199
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
3-ethoxy-4-(4-methylhex-3-enoxy)benzaldehyde
CID 168878563
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 28782509

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde (CID 23009969) is 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde is CCOc1cc(C=O)ccc1OCCSc1nnc(CC)o1.
What is the InChIKey of 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The InChIKey is DCFWXEQQTXLHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-14-16-17-15(21-14)22-8-7-20-12-6-5-11(10-18)9-13(12)19-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde has a molecular weight of 322.39 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23009969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).