4-octoxythiolane-3-carboxylic acid

C13H24O3S — CID 18952878

IUPAC4-octoxythiolane-3-carboxylic acid
SMILESCCCCCCCCOC1CSCC1C(=O)O
InChIInChI=1S/C13H24O3S/c1-2-3-4-5-6-7-8-16-12-10-17-9-11(12)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyFYSOWIZTIUXESJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.18
Rot. Bonds9

About 4-octoxythiolane-3-carboxylic acid

4-octoxythiolane-3-carboxylic acid (PubChem CID 18952878) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-octoxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-octoxythiolane-3-carboxylic acid
PubChem CID18952878
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name4-octoxythiolane-3-carboxylic acid
SMILESCCCCCCCCOC1CSCC1C(=O)O
InChIInChI=1S/C13H24O3S/c1-2-3-4-5-6-7-8-16-12-10-17-9-11(12)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyFYSOWIZTIUXESJ-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octoxythiolane-3-carboxylic acid?
The IUPAC name of 4-octoxythiolane-3-carboxylic acid (CID 18952878) is 4-octoxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-octoxythiolane-3-carboxylic acid?
The canonical SMILES for 4-octoxythiolane-3-carboxylic acid is CCCCCCCCOC1CSCC1C(=O)O.
What is the InChIKey of 4-octoxythiolane-3-carboxylic acid?
The InChIKey is FYSOWIZTIUXESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-2-3-4-5-6-7-8-16-12-10-17-9-11(12)13(14)15/h11-12H,2-10H2,1H3,(H,14,15).
What are the key properties of 4-octoxythiolane-3-carboxylic acid?
4-octoxythiolane-3-carboxylic acid has a molecular weight of 260.40 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxythiolane-3-carboxylic acid is sourced from PubChem (CID 18952878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).