(2S)-3-oxothiolane-2-carboxylic acid

C5H6O3S — CID 70363105

IUPAC(2S)-3-oxothiolane-2-carboxylic acid
SMILESO=C(O)[C@H]1SCCC1=O
InChIInChI=1S/C5H6O3S/c6-3-1-2-9-4(3)5(7)8/h4H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKeyVPODRFQIKWFWJW-BYPYZUCNSA-N
MW146.17 g/mol
LogP0.15
Rot. Bonds1

About (2S)-3-oxothiolane-2-carboxylic acid

(2S)-3-oxothiolane-2-carboxylic acid (PubChem CID 70363105) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is (2S)-3-oxothiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-oxothiolane-2-carboxylic acid
PubChem CID70363105
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name(2S)-3-oxothiolane-2-carboxylic acid
SMILESO=C(O)[C@H]1SCCC1=O
InChIInChI=1S/C5H6O3S/c6-3-1-2-9-4(3)5(7)8/h4H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKeyVPODRFQIKWFWJW-BYPYZUCNSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxothiolane-2-carboxylic acid?
The IUPAC name of (2S)-3-oxothiolane-2-carboxylic acid (CID 70363105) is (2S)-3-oxothiolane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-oxothiolane-2-carboxylic acid?
The canonical SMILES for (2S)-3-oxothiolane-2-carboxylic acid is O=C(O)[C@H]1SCCC1=O.
What is the InChIKey of (2S)-3-oxothiolane-2-carboxylic acid?
The InChIKey is VPODRFQIKWFWJW-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H6O3S/c6-3-1-2-9-4(3)5(7)8/h4H,1-2H2,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-3-oxothiolane-2-carboxylic acid?
(2S)-3-oxothiolane-2-carboxylic acid has a molecular weight of 146.17 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxothiolane-2-carboxylic acid is sourced from PubChem (CID 70363105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).