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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Related Compounds

CID 115337966
CID 115337966
CID 79425083
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CID 79425469
CID 79425469
CID 79425590
CID 79425590
CID 79425634
CID 79425634
CID 79426085
CID 79426085
CID 79426128
CID 79426128
CID 82849518
CID 82849518
CID 83137356
CID 83137356
CID 83173309
CID 83173309
CID 104170680
CID 104170680
CID 104319250
CID 104319250

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).