(3R)-5-oxothiolane-3-carboxylic acid

C5H6O3S — CID 7099018

IUPAC(3R)-5-oxothiolane-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)CS1
InChIInChI=1S/C5H6O3S/c6-4-1-3(2-9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1
InChIKeyQLISCFVTVRXTSW-VKHMYHEASA-N
MW146.17 g/mol
LogP0.35
Rot. Bonds1

About (3R)-5-oxothiolane-3-carboxylic acid

(3R)-5-oxothiolane-3-carboxylic acid (PubChem CID 7099018) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is (3R)-5-oxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxothiolane-3-carboxylic acid
PubChem CID7099018
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name(3R)-5-oxothiolane-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)CS1
InChIInChI=1S/C5H6O3S/c6-4-1-3(2-9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1
InChIKeyQLISCFVTVRXTSW-VKHMYHEASA-N
XLogP0.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxothiolane-3-carboxylic acid?
The IUPAC name of (3R)-5-oxothiolane-3-carboxylic acid (CID 7099018) is (3R)-5-oxothiolane-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxothiolane-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxothiolane-3-carboxylic acid is O=C1C[C@H](C(=O)O)CS1.
What is the InChIKey of (3R)-5-oxothiolane-3-carboxylic acid?
The InChIKey is QLISCFVTVRXTSW-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6O3S/c6-4-1-3(2-9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1.
What are the key properties of (3R)-5-oxothiolane-3-carboxylic acid?
(3R)-5-oxothiolane-3-carboxylic acid has a molecular weight of 146.17 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxothiolane-3-carboxylic acid is sourced from PubChem (CID 7099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).