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

C10H8N2O2S — CID 63801875

IUPAC2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2ccccc2C=O)o1
InChIInChI=1S/C10H8N2O2S/c1-7-11-12-10(14-7)15-9-5-3-2-4-8(9)6-13/h2-6H,1H3
InChIKeyNZTNDTLLBMAQRV-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.34
Rot. Bonds3

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

2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde (PubChem CID 63801875) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
PubChem CID63801875
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2ccccc2C=O)o1
InChIInChI=1S/C10H8N2O2S/c1-7-11-12-10(14-7)15-9-5-3-2-4-8(9)6-13/h2-6H,1H3
InChIKeyNZTNDTLLBMAQRV-UHFFFAOYSA-N
XLogP2.34
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.34
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 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde (CID 63801875) is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde is Cc1nnc(Sc2ccccc2C=O)o1.
What is the InChIKey of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The InChIKey is NZTNDTLLBMAQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-7-11-12-10(14-7)15-9-5-3-2-4-8(9)6-13/h2-6H,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde has a molecular weight of 220.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 63801875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).