3-propanoyloxythiolane-2-carboxylic acid

C8H12O4S — CID 18953048

IUPAC3-propanoyloxythiolane-2-carboxylic acid
SMILESCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C8H12O4S/c1-2-6(9)12-5-3-4-13-7(5)8(10)11/h5,7H,2-4H2,1H3,(H,10,11)
InChIKeyACLZYPXAGXMEHR-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.90
Rot. Bonds3

About 3-propanoyloxythiolane-2-carboxylic acid

3-propanoyloxythiolane-2-carboxylic acid (PubChem CID 18953048) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-propanoyloxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-propanoyloxythiolane-2-carboxylic acid
PubChem CID18953048
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name3-propanoyloxythiolane-2-carboxylic acid
SMILESCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C8H12O4S/c1-2-6(9)12-5-3-4-13-7(5)8(10)11/h5,7H,2-4H2,1H3,(H,10,11)
InChIKeyACLZYPXAGXMEHR-UHFFFAOYSA-N
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propanoyloxythiolane-2-carboxylic acid?
The IUPAC name of 3-propanoyloxythiolane-2-carboxylic acid (CID 18953048) is 3-propanoyloxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-propanoyloxythiolane-2-carboxylic acid?
The canonical SMILES for 3-propanoyloxythiolane-2-carboxylic acid is CCC(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-propanoyloxythiolane-2-carboxylic acid?
The InChIKey is ACLZYPXAGXMEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-6(9)12-5-3-4-13-7(5)8(10)11/h5,7H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-propanoyloxythiolane-2-carboxylic acid?
3-propanoyloxythiolane-2-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyloxythiolane-2-carboxylic acid is sourced from PubChem (CID 18953048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).