3-acetyloxythiolane-2-carboxylic acid

C7H10O4S — CID 18952938

IUPAC3-acetyloxythiolane-2-carboxylic acid
SMILESCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C7H10O4S/c1-4(8)11-5-2-3-12-6(5)7(9)10/h5-6H,2-3H2,1H3,(H,9,10)
InChIKeyXXYORBZJLRBZDP-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.51
Rot. Bonds2

About 3-acetyloxythiolane-2-carboxylic acid

3-acetyloxythiolane-2-carboxylic acid (PubChem CID 18952938) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 3-acetyloxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyloxythiolane-2-carboxylic acid
PubChem CID18952938
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name3-acetyloxythiolane-2-carboxylic acid
SMILESCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C7H10O4S/c1-4(8)11-5-2-3-12-6(5)7(9)10/h5-6H,2-3H2,1H3,(H,9,10)
InChIKeyXXYORBZJLRBZDP-UHFFFAOYSA-N
XLogP0.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxythiolane-2-carboxylic acid?
The IUPAC name of 3-acetyloxythiolane-2-carboxylic acid (CID 18952938) is 3-acetyloxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-acetyloxythiolane-2-carboxylic acid?
The canonical SMILES for 3-acetyloxythiolane-2-carboxylic acid is CC(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-acetyloxythiolane-2-carboxylic acid?
The InChIKey is XXYORBZJLRBZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-4(8)11-5-2-3-12-6(5)7(9)10/h5-6H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-acetyloxythiolane-2-carboxylic acid?
3-acetyloxythiolane-2-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).