2-oxo-1,3-dithiolane-4-carboxylic acid

C4H4O3S2 — CID 13402514

IUPAC2-oxo-1,3-dithiolane-4-carboxylic acid
SMILESO=C1SCC(C(=O)O)S1
InChIInChI=1S/C4H4O3S2/c5-3(6)2-1-8-4(7)9-2/h2H,1H2,(H,5,6)
InChIKeyAQIPJLZZICVTQL-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.04
Rot. Bonds1

About 2-oxo-1,3-dithiolane-4-carboxylic acid

2-oxo-1,3-dithiolane-4-carboxylic acid (PubChem CID 13402514) has the molecular formula C4H4O3S2 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-oxo-1,3-dithiolane-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1,3-dithiolane-4-carboxylic acid
PubChem CID13402514
Molecular FormulaC4H4O3S2
Molecular Weight164.21 g/mol
Exact Mass163.96
IUPAC Name2-oxo-1,3-dithiolane-4-carboxylic acid
SMILESO=C1SCC(C(=O)O)S1
InChIInChI=1S/C4H4O3S2/c5-3(6)2-1-8-4(7)9-2/h2H,1H2,(H,5,6)
InChIKeyAQIPJLZZICVTQL-UHFFFAOYSA-N
XLogP1.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636367
4,5-dimethylidenethiolane-2-carboxylic acid
CID 88874008
(2S,4S)-4-aminothiolane-2-carboxylic acid;hydrochloride
CID 122513295
4,5-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84624389
4-(2-sulfanylethyl)thiolane-2-carboxylic acid
CID 174276069
6-acetylthiane-2-carboxylic acid;ethane
CID 167518097
5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84639980
3-ethyl-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 71498111
4-cyclopropyl-2,3-dihydrothiophene-2-carboxylic acid
CID 89020811
2-oxothiane-3-carboxylic acid
CID 135172301
2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 16526
5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid
CID 71414332

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,3-dithiolane-4-carboxylic acid?
The IUPAC name of 2-oxo-1,3-dithiolane-4-carboxylic acid (CID 13402514) is 2-oxo-1,3-dithiolane-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1,3-dithiolane-4-carboxylic acid?
The canonical SMILES for 2-oxo-1,3-dithiolane-4-carboxylic acid is O=C1SCC(C(=O)O)S1.
What is the InChIKey of 2-oxo-1,3-dithiolane-4-carboxylic acid?
The InChIKey is AQIPJLZZICVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3S2/c5-3(6)2-1-8-4(7)9-2/h2H,1H2,(H,5,6).
What are the key properties of 2-oxo-1,3-dithiolane-4-carboxylic acid?
2-oxo-1,3-dithiolane-4-carboxylic acid has a molecular weight of 164.21 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,3-dithiolane-4-carboxylic acid is sourced from PubChem (CID 13402514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).