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

C11H10N2O2S — CID 66356189

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde
SMILESCc1nnc(CSc2cccc(C=O)c2)o1
InChIInChI=1S/C11H10N2O2S/c1-8-12-13-11(15-8)7-16-10-4-2-3-9(5-10)6-14/h2-6H,7H2,1H3
InChIKeyBRLREJGVZRBFTR-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.48
Rot. Bonds4

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

3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde (PubChem CID 66356189) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde
PubChem CID66356189
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde
SMILESCc1nnc(CSc2cccc(C=O)c2)o1
InChIInChI=1S/C11H10N2O2S/c1-8-12-13-11(15-8)7-16-10-4-2-3-9(5-10)6-14/h2-6H,7H2,1H3
InChIKeyBRLREJGVZRBFTR-UHFFFAOYSA-N
XLogP2.48
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.48
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-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde (CID 66356189) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde is Cc1nnc(CSc2cccc(C=O)c2)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde?
The InChIKey is BRLREJGVZRBFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-8-12-13-11(15-8)7-16-10-4-2-3-9(5-10)6-14/h2-6H,7H2,1H3.
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde has a molecular weight of 234.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 66356189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).