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

C12H12N2O2S — CID 66354074

IUPAC3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde
SMILESCCc1noc(CSc2cccc(C=O)c2)n1
InChIInChI=1S/C12H12N2O2S/c1-2-11-13-12(16-14-11)8-17-10-5-3-4-9(6-10)7-15/h3-7H,2,8H2,1H3
InChIKeyVBXFSMXXCLVLIE-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.74
Rot. Bonds5

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

3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde (PubChem CID 66354074) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde
PubChem CID66354074
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde
SMILESCCc1noc(CSc2cccc(C=O)c2)n1
InChIInChI=1S/C12H12N2O2S/c1-2-11-13-12(16-14-11)8-17-10-5-3-4-9(6-10)7-15/h3-7H,2,8H2,1H3
InChIKeyVBXFSMXXCLVLIE-UHFFFAOYSA-N
XLogP2.74
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde
CID 66354722
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde
CID 66356189
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 54959294
[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
CID 66354741
1-[3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]ethanol
CID 64665733
N-ethyl-1-[3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64665074
N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66145752

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde (CID 66354074) is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde is CCc1noc(CSc2cccc(C=O)c2)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde?
The InChIKey is VBXFSMXXCLVLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-11-13-12(16-14-11)8-17-10-5-3-4-9(6-10)7-15/h3-7H,2,8H2,1H3.
What are the key properties of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde?
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde has a molecular weight of 248.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 66354074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).