4-pentoxycarbonylthiolane-3-carboxylic acid

C11H18O4S — CID 18953071

IUPAC4-pentoxycarbonylthiolane-3-carboxylic acid
SMILESCCCCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C11H18O4S/c1-2-3-4-5-15-11(14)9-7-16-6-8(9)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyXOYLNVYNWWCXDO-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.78
Rot. Bonds6

About 4-pentoxycarbonylthiolane-3-carboxylic acid

4-pentoxycarbonylthiolane-3-carboxylic acid (PubChem CID 18953071) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-pentoxycarbonylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-pentoxycarbonylthiolane-3-carboxylic acid
PubChem CID18953071
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name4-pentoxycarbonylthiolane-3-carboxylic acid
SMILESCCCCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C11H18O4S/c1-2-3-4-5-15-11(14)9-7-16-6-8(9)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyXOYLNVYNWWCXDO-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-pentoxycarbonylthiolane-3-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 4-pentoxycarbonylthiolane-3-carboxylic acid?
The IUPAC name of 4-pentoxycarbonylthiolane-3-carboxylic acid (CID 18953071) is 4-pentoxycarbonylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-pentoxycarbonylthiolane-3-carboxylic acid?
The canonical SMILES for 4-pentoxycarbonylthiolane-3-carboxylic acid is CCCCCOC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-pentoxycarbonylthiolane-3-carboxylic acid?
The InChIKey is XOYLNVYNWWCXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-2-3-4-5-15-11(14)9-7-16-6-8(9)10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 4-pentoxycarbonylthiolane-3-carboxylic acid?
4-pentoxycarbonylthiolane-3-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxycarbonylthiolane-3-carboxylic acid is sourced from PubChem (CID 18953071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).