5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid

C9H14O5S — CID 23190431

IUPAC5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid
SMILESCC(=O)OC1CSC(C(=O)O)(C(C)C)O1
InChIInChI=1S/C9H14O5S/c1-5(2)9(8(11)12)14-7(4-15-9)13-6(3)10/h5,7H,4H2,1-3H3,(H,11,12)
InChIKeyJERQHCOFXISQDS-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.08
Rot. Bonds3

About 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid

5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid (PubChem CID 23190431) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid
PubChem CID23190431
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid
SMILESCC(=O)OC1CSC(C(=O)O)(C(C)C)O1
InChIInChI=1S/C9H14O5S/c1-5(2)9(8(11)12)14-7(4-15-9)13-6(3)10/h5,7H,4H2,1-3H3,(H,11,12)
InChIKeyJERQHCOFXISQDS-UHFFFAOYSA-N
XLogP1.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid (CID 23190431) is 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid is CC(=O)OC1CSC(C(=O)O)(C(C)C)O1.
What is the InChIKey of 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is JERQHCOFXISQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-5(2)9(8(11)12)14-7(4-15-9)13-6(3)10/h5,7H,4H2,1-3H3,(H,11,12).
What are the key properties of 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid?
5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 234.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-propan-2-yl-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 23190431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).