5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde

C5H6N2O2S — CID 20623940

IUPAC5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde
SMILESCCOc1nc(C=O)ns1
InChIInChI=1S/C5H6N2O2S/c1-2-9-5-6-4(3-8)7-10-5/h3H,2H2,1H3
InChIKeyFYYNIRKLXMLJOF-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.75
Rot. Bonds3

About 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde

5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde (PubChem CID 20623940) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde
PubChem CID20623940
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde
SMILESCCOc1nc(C=O)ns1
InChIInChI=1S/C5H6N2O2S/c1-2-9-5-6-4(3-8)7-10-5/h3H,2H2,1H3
InChIKeyFYYNIRKLXMLJOF-UHFFFAOYSA-N
XLogP0.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.75
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 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde?
The IUPAC name of 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde (CID 20623940) is 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde.
What is the SMILES notation for 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde?
The canonical SMILES for 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde is CCOc1nc(C=O)ns1.
What is the InChIKey of 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde?
The InChIKey is FYYNIRKLXMLJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-2-9-5-6-4(3-8)7-10-5/h3H,2H2,1H3.
What are the key properties of 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde?
5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde has a molecular weight of 158.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,2,4-thiadiazole-3-carbaldehyde is sourced from PubChem (CID 20623940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).