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

C13H14N2O2S — CID 66354722

IUPAC3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde
SMILESCC(C)c1nc(CSc2cccc(C=O)c2)no1
InChIInChI=1S/C13H14N2O2S/c1-9(2)13-14-12(15-17-13)8-18-11-5-3-4-10(6-11)7-16/h3-7,9H,8H2,1-2H3
InChIKeyQQLNNBQHPZIWLW-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.30
Rot. Bonds5

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

3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde (PubChem CID 66354722) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde
PubChem CID66354722
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde
SMILESCC(C)c1nc(CSc2cccc(C=O)c2)no1
InChIInChI=1S/C13H14N2O2S/c1-9(2)13-14-12(15-17-13)8-18-11-5-3-4-10(6-11)7-16/h3-7,9H,8H2,1-2H3
InChIKeyQQLNNBQHPZIWLW-UHFFFAOYSA-N
XLogP3.30
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde (CID 66354722) is 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde is CC(C)c1nc(CSc2cccc(C=O)c2)no1.
What is the InChIKey of 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde?
The InChIKey is QQLNNBQHPZIWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9(2)13-14-12(15-17-13)8-18-11-5-3-4-10(6-11)7-16/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde?
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde has a molecular weight of 262.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 66354722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).