5-oxo-1,3-oxathiolane-2-carboxylic acid

C4H4O4S — CID 15168211

IUPAC5-oxo-1,3-oxathiolane-2-carboxylic acid
SMILESO=C1CSC(C(=O)O)O1
InChIInChI=1S/C4H4O4S/c5-2-1-9-4(8-2)3(6)7/h4H,1H2,(H,6,7)
InChIKeyCODYSRJDEULAFH-UHFFFAOYSA-N
MW148.14 g/mol
LogP-0.31
Rot. Bonds1

About 5-oxo-1,3-oxathiolane-2-carboxylic acid

5-oxo-1,3-oxathiolane-2-carboxylic acid (PubChem CID 15168211) has the molecular formula C4H4O4S and a molecular weight of 148.14 g/mol. Its IUPAC name is 5-oxo-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1,3-oxathiolane-2-carboxylic acid
PubChem CID15168211
Molecular FormulaC4H4O4S
Molecular Weight148.14 g/mol
Exact Mass147.98
IUPAC Name5-oxo-1,3-oxathiolane-2-carboxylic acid
SMILESO=C1CSC(C(=O)O)O1
InChIInChI=1S/C4H4O4S/c5-2-1-9-4(8-2)3(6)7/h4H,1H2,(H,6,7)
InChIKeyCODYSRJDEULAFH-UHFFFAOYSA-N
XLogP-0.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-oxo-1,3-oxathiolane-2-carboxylic acid 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 5-oxo-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 5-oxo-1,3-oxathiolane-2-carboxylic acid (CID 15168211) is 5-oxo-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 5-oxo-1,3-oxathiolane-2-carboxylic acid is O=C1CSC(C(=O)O)O1.
What is the InChIKey of 5-oxo-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is CODYSRJDEULAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S/c5-2-1-9-4(8-2)3(6)7/h4H,1H2,(H,6,7).
What are the key properties of 5-oxo-1,3-oxathiolane-2-carboxylic acid?
5-oxo-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 148.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 15168211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).