4-propanoylthiolane-3-carboxylic acid

C8H12O3S — CID 134192970

IUPAC4-propanoylthiolane-3-carboxylic acid
SMILESCCC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C8H12O3S/c1-2-7(9)5-3-12-4-6(5)8(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyOYHHJFSZRMNBBM-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.03
Rot. Bonds3

About 4-propanoylthiolane-3-carboxylic acid

4-propanoylthiolane-3-carboxylic acid (PubChem CID 134192970) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-propanoylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-propanoylthiolane-3-carboxylic acid
PubChem CID134192970
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name4-propanoylthiolane-3-carboxylic acid
SMILESCCC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C8H12O3S/c1-2-7(9)5-3-12-4-6(5)8(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyOYHHJFSZRMNBBM-UHFFFAOYSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propanoylthiolane-3-carboxylic acid?
The IUPAC name of 4-propanoylthiolane-3-carboxylic acid (CID 134192970) is 4-propanoylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-propanoylthiolane-3-carboxylic acid?
The canonical SMILES for 4-propanoylthiolane-3-carboxylic acid is CCC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-propanoylthiolane-3-carboxylic acid?
The InChIKey is OYHHJFSZRMNBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-7(9)5-3-12-4-6(5)8(10)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-propanoylthiolane-3-carboxylic acid?
4-propanoylthiolane-3-carboxylic acid has a molecular weight of 188.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoylthiolane-3-carboxylic acid is sourced from PubChem (CID 134192970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).