1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid

C9H14O5S — CID 79425083

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCC1
InChIInChI=1S/C9H14O5S/c10-7-5-15(13,14)4-6(7)9(8(11)12)2-1-3-9/h6-7,10H,1-5H2,(H,11,12)
InChIKeyZHZSQYRMQFLIAP-UHFFFAOYSA-N
MW234.27 g/mol
LogP-0.35
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid (PubChem CID 79425083) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid
PubChem CID79425083
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCC1
InChIInChI=1S/C9H14O5S/c10-7-5-15(13,14)4-6(7)9(8(11)12)2-1-3-9/h6-7,10H,1-5H2,(H,11,12)
InChIKeyZHZSQYRMQFLIAP-UHFFFAOYSA-N
XLogP-0.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid (CID 79425083) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCC1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid?
The InChIKey is ZHZSQYRMQFLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c10-7-5-15(13,14)4-6(7)9(8(11)12)2-1-3-9/h6-7,10H,1-5H2,(H,11,12).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid has a molecular weight of 234.27 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 79425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).