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

C9H11NO4S — CID 115037113

IUPAC2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C9H11NO4S/c11-4-8-5-14-9(10-8)7-2-1-3-15(12,13)6-7/h4-5,7H,1-3,6H2
InChIKeyKXVOQUYJTBJTTK-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.78
Rot. Bonds2

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

2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115037113) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115037113
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C9H11NO4S/c11-4-8-5-14-9(10-8)7-2-1-3-15(12,13)6-7/h4-5,7H,1-3,6H2
InChIKeyKXVOQUYJTBJTTK-UHFFFAOYSA-N
XLogP0.78
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.78
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-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde (CID 115037113) is 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(C2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is KXVOQUYJTBJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-4-8-5-14-9(10-8)7-2-1-3-15(12,13)6-7/h4-5,7H,1-3,6H2.
What are the key properties of 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 229.26 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115037113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).