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

C9H11NO2S — CID 115021100

IUPAC2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C2CCSCC2)n1
InChIInChI=1S/C9H11NO2S/c11-5-8-6-12-9(10-8)7-1-3-13-4-2-7/h5-7H,1-4H2
InChIKeyQGOMGNDTJXYHLP-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.10
Rot. Bonds2

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

2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115021100) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115021100
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C2CCSCC2)n1
InChIInChI=1S/C9H11NO2S/c11-5-8-6-12-9(10-8)7-1-3-13-4-2-7/h5-7H,1-4H2
InChIKeyQGOMGNDTJXYHLP-UHFFFAOYSA-N
XLogP2.10
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.10
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-(thian-4-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde (CID 115021100) is 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(C2CCSCC2)n1.
What is the InChIKey of 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is QGOMGNDTJXYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-5-8-6-12-9(10-8)7-1-3-13-4-2-7/h5-7H,1-4H2.
What are the key properties of 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde?
2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 197.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115021100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).