3-decoxythiolane-2-carboxylic acid

C15H28O3S — CID 18952961

IUPAC3-decoxythiolane-2-carboxylic acid
SMILESCCCCCCCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C15H28O3S/c1-2-3-4-5-6-7-8-9-11-18-13-10-12-19-14(13)15(16)17/h13-14H,2-12H2,1H3,(H,16,17)
InChIKeyCVVYNDLHRLJDGZ-UHFFFAOYSA-N
MW288.45 g/mol
LogP4.10
Rot. Bonds11

About 3-decoxythiolane-2-carboxylic acid

3-decoxythiolane-2-carboxylic acid (PubChem CID 18952961) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is 3-decoxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-decoxythiolane-2-carboxylic acid
PubChem CID18952961
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name3-decoxythiolane-2-carboxylic acid
SMILESCCCCCCCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C15H28O3S/c1-2-3-4-5-6-7-8-9-11-18-13-10-12-19-14(13)15(16)17/h13-14H,2-12H2,1H3,(H,16,17)
InChIKeyCVVYNDLHRLJDGZ-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.10
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 3-decoxythiolane-2-carboxylic acid?
The IUPAC name of 3-decoxythiolane-2-carboxylic acid (CID 18952961) is 3-decoxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-decoxythiolane-2-carboxylic acid?
The canonical SMILES for 3-decoxythiolane-2-carboxylic acid is CCCCCCCCCCOC1CCSC1C(=O)O.
What is the InChIKey of 3-decoxythiolane-2-carboxylic acid?
The InChIKey is CVVYNDLHRLJDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-2-3-4-5-6-7-8-9-11-18-13-10-12-19-14(13)15(16)17/h13-14H,2-12H2,1H3,(H,16,17).
What are the key properties of 3-decoxythiolane-2-carboxylic acid?
3-decoxythiolane-2-carboxylic acid has a molecular weight of 288.45 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).