1,3-oxathiolan-5-yl 2-oxoacetate

C5H6O4S — CID 89393967

IUPAC1,3-oxathiolan-5-yl 2-oxoacetate
SMILESO=CC(=O)OC1CSCO1
InChIInChI=1S/C5H6O4S/c6-1-4(7)9-5-2-10-3-8-5/h1,5H,2-3H2
InChIKeyIPZCTCSAJJGVKM-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.22
Rot. Bonds2

About 1,3-oxathiolan-5-yl 2-oxoacetate

1,3-oxathiolan-5-yl 2-oxoacetate (PubChem CID 89393967) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 1,3-oxathiolan-5-yl 2-oxoacetate.

Molecular Properties

Compound Name1,3-oxathiolan-5-yl 2-oxoacetate
PubChem CID89393967
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name1,3-oxathiolan-5-yl 2-oxoacetate
SMILESO=CC(=O)OC1CSCO1
InChIInChI=1S/C5H6O4S/c6-1-4(7)9-5-2-10-3-8-5/h1,5H,2-3H2
InChIKeyIPZCTCSAJJGVKM-UHFFFAOYSA-N
XLogP-0.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,3-oxathiolan-5-yl 2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-5-yl 2-oxoacetate?
The IUPAC name of 1,3-oxathiolan-5-yl 2-oxoacetate (CID 89393967) is 1,3-oxathiolan-5-yl 2-oxoacetate.
What is the SMILES notation for 1,3-oxathiolan-5-yl 2-oxoacetate?
The canonical SMILES for 1,3-oxathiolan-5-yl 2-oxoacetate is O=CC(=O)OC1CSCO1.
What is the InChIKey of 1,3-oxathiolan-5-yl 2-oxoacetate?
The InChIKey is IPZCTCSAJJGVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c6-1-4(7)9-5-2-10-3-8-5/h1,5H,2-3H2.
What are the key properties of 1,3-oxathiolan-5-yl 2-oxoacetate?
1,3-oxathiolan-5-yl 2-oxoacetate has a molecular weight of 162.17 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-5-yl 2-oxoacetate is sourced from PubChem (CID 89393967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).