3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid

C8H14O6S — CID 82844599

IUPAC3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)CO)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S/c9-4-6(10)3-8(7(11)12)1-2-15(13,14)5-8/h6,9-10H,1-5H2,(H,11,12)
InChIKeyVRCPOKKZUSVENE-UHFFFAOYSA-N
MW238.26 g/mol
LogP-1.38
Rot. Bonds4

About 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid

3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 82844599) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID82844599
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)CO)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S/c9-4-6(10)3-8(7(11)12)1-2-15(13,14)5-8/h6,9-10H,1-5H2,(H,11,12)
InChIKeyVRCPOKKZUSVENE-UHFFFAOYSA-N
XLogP-1.38
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid (CID 82844599) is 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(CC(O)CO)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is VRCPOKKZUSVENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c9-4-6(10)3-8(7(11)12)1-2-15(13,14)5-8/h6,9-10H,1-5H2,(H,11,12).
What are the key properties of 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 82844599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).