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

C14H16N2O3S — CID 23009974

IUPAC2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCCc1nnc(SCCOc2ccccc2C=O)o1
InChIInChI=1S/C14H16N2O3S/c1-2-5-13-15-16-14(19-13)20-9-8-18-12-7-4-3-6-11(12)10-17/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyNAECBLPAVSXCHV-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.01
Rot. Bonds8

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

2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde (PubChem CID 23009974) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
PubChem CID23009974
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCCc1nnc(SCCOc2ccccc2C=O)o1
InChIInChI=1S/C14H16N2O3S/c1-2-5-13-15-16-14(19-13)20-9-8-18-12-7-4-3-6-11(12)10-17/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyNAECBLPAVSXCHV-UHFFFAOYSA-N
XLogP3.01
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010010
3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009969
2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010054
3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 55323791
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 60515973
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
2-(2-formylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3477268
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
2-(2-methoxyphenyl)-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 78765739

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde (CID 23009974) is 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde is CCCc1nnc(SCCOc2ccccc2C=O)o1.
What is the InChIKey of 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The InChIKey is NAECBLPAVSXCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-5-13-15-16-14(19-13)20-9-8-18-12-7-4-3-6-11(12)10-17/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde has a molecular weight of 292.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23009974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).