2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde

C8H9NO2S — CID 115016467

IUPAC2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C2CCSC2)n1
InChIInChI=1S/C8H9NO2S/c10-3-7-4-11-8(9-7)6-1-2-12-5-6/h3-4,6H,1-2,5H2
InChIKeyBRIBXFBCMIWWSX-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.71
Rot. Bonds2

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

2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115016467) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115016467
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C2CCSC2)n1
InChIInChI=1S/C8H9NO2S/c10-3-7-4-11-8(9-7)6-1-2-12-5-6/h3-4,6H,1-2,5H2
InChIKeyBRIBXFBCMIWWSX-UHFFFAOYSA-N
XLogP1.71
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.71
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 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde (CID 115016467) is 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(C2CCSC2)n1.
What is the InChIKey of 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is BRIBXFBCMIWWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-3-7-4-11-8(9-7)6-1-2-12-5-6/h3-4,6H,1-2,5H2.
What are the key properties of 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 183.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115016467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).