5,5-dihydroxythiolane-3-carboxylic acid

C5H8O4S — CID 154826537

IUPAC5,5-dihydroxythiolane-3-carboxylic acid
SMILESO=C(O)C1CSC(O)(O)C1
InChIInChI=1S/C5H8O4S/c6-4(7)3-1-5(8,9)10-2-3/h3,8-9H,1-2H2,(H,6,7)
InChIKeyDGDKUOVQJUNSRH-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.54
Rot. Bonds1

About 5,5-dihydroxythiolane-3-carboxylic acid

5,5-dihydroxythiolane-3-carboxylic acid (PubChem CID 154826537) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 5,5-dihydroxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dihydroxythiolane-3-carboxylic acid
PubChem CID154826537
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name5,5-dihydroxythiolane-3-carboxylic acid
SMILESO=C(O)C1CSC(O)(O)C1
InChIInChI=1S/C5H8O4S/c6-4(7)3-1-5(8,9)10-2-3/h3,8-9H,1-2H2,(H,6,7)
InChIKeyDGDKUOVQJUNSRH-UHFFFAOYSA-N
XLogP-0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxythiolane-3-carboxylic acid?
The IUPAC name of 5,5-dihydroxythiolane-3-carboxylic acid (CID 154826537) is 5,5-dihydroxythiolane-3-carboxylic acid.
What is the SMILES notation for 5,5-dihydroxythiolane-3-carboxylic acid?
The canonical SMILES for 5,5-dihydroxythiolane-3-carboxylic acid is O=C(O)C1CSC(O)(O)C1.
What is the InChIKey of 5,5-dihydroxythiolane-3-carboxylic acid?
The InChIKey is DGDKUOVQJUNSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-4(7)3-1-5(8,9)10-2-3/h3,8-9H,1-2H2,(H,6,7).
What are the key properties of 5,5-dihydroxythiolane-3-carboxylic acid?
5,5-dihydroxythiolane-3-carboxylic acid has a molecular weight of 164.18 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxythiolane-3-carboxylic acid is sourced from PubChem (CID 154826537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).