2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde

C8H10N2O2S — CID 115080477

IUPAC2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESO=CCc1nc(C2CCCS2)no1
InChIInChI=1S/C8H10N2O2S/c11-4-3-7-9-8(10-12-7)6-2-1-5-13-6/h4,6H,1-3,5H2
InChIKeyZZQPKZMSPOLMDF-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.38
Rot. Bonds3

About 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde

2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde (PubChem CID 115080477) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
PubChem CID115080477
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESO=CCc1nc(C2CCCS2)no1
InChIInChI=1S/C8H10N2O2S/c11-4-3-7-9-8(10-12-7)6-2-1-5-13-6/h4,6H,1-3,5H2
InChIKeyZZQPKZMSPOLMDF-UHFFFAOYSA-N
XLogP1.38
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.38
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-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde (CID 115080477) is 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde is O=CCc1nc(C2CCCS2)no1.
What is the InChIKey of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde?
The InChIKey is ZZQPKZMSPOLMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-4-3-7-9-8(10-12-7)6-2-1-5-13-6/h4,6H,1-3,5H2.
What are the key properties of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde?
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde has a molecular weight of 198.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115080477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).