2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde

C9H11NO4S — CID 115037115

IUPAC2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCS(=O)(=O)C1
InChIInChI=1S/C9H11NO4S/c1-9(2-3-15(12,13)6-9)8-10-7(4-11)5-14-8/h4-5H,2-3,6H2,1H3
InChIKeyXXRLAFGKEVJSRH-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.56
Rot. Bonds2

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

2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115037115) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115037115
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCS(=O)(=O)C1
InChIInChI=1S/C9H11NO4S/c1-9(2-3-15(12,13)6-9)8-10-7(4-11)5-14-8/h4-5H,2-3,6H2,1H3
InChIKeyXXRLAFGKEVJSRH-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
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-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde (CID 115037115) is 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde is CC1(c2nc(C=O)co2)CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is XXRLAFGKEVJSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-9(2-3-15(12,13)6-9)8-10-7(4-11)5-14-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 229.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115037115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).