5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde

C8H9NO3S — CID 83485224

IUPAC5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1cnoc1C1CCS(=O)C1
InChIInChI=1S/C8H9NO3S/c10-4-7-3-9-12-8(7)6-1-2-13(11)5-6/h3-4,6H,1-2,5H2
InChIKeyROIFRJPBQSUHKU-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.72
Rot. Bonds2

About 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde

5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde (PubChem CID 83485224) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde
PubChem CID83485224
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1cnoc1C1CCS(=O)C1
InChIInChI=1S/C8H9NO3S/c10-4-7-3-9-12-8(7)6-1-2-13(11)5-6/h3-4,6H,1-2,5H2
InChIKeyROIFRJPBQSUHKU-UHFFFAOYSA-N
XLogP0.72
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde (CID 83485224) is 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde is O=Cc1cnoc1C1CCS(=O)C1.
What is the InChIKey of 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is ROIFRJPBQSUHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-4-7-3-9-12-8(7)6-1-2-13(11)5-6/h3-4,6H,1-2,5H2.
What are the key properties of 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde?
5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 199.23 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxothiolan-3-yl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).