3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid

C11H18O4S — CID 69278835

IUPAC3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid
SMILESO=C(O)CCSCCC(=O)OC1CCCC1
InChIInChI=1S/C11H18O4S/c12-10(13)5-7-16-8-6-11(14)15-9-3-1-2-4-9/h9H,1-8H2,(H,12,13)
InChIKeyPADXRAIEURKFOK-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.07
Rot. Bonds7

About 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid

3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid (PubChem CID 69278835) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid
PubChem CID69278835
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid
SMILESO=C(O)CCSCCC(=O)OC1CCCC1
InChIInChI=1S/C11H18O4S/c12-10(13)5-7-16-8-6-11(14)15-9-3-1-2-4-9/h9H,1-8H2,(H,12,13)
InChIKeyPADXRAIEURKFOK-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic 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 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid (CID 69278835) is 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid is O=C(O)CCSCCC(=O)OC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid?
The InChIKey is PADXRAIEURKFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-10(13)5-7-16-8-6-11(14)15-9-3-1-2-4-9/h9H,1-8H2,(H,12,13).
What are the key properties of 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid?
3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid has a molecular weight of 246.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-3-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 69278835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).