4-hexoxythiolane-3-carboxylic acid

C11H20O3S — CID 18952888

IUPAC4-hexoxythiolane-3-carboxylic acid
SMILESCCCCCCOC1CSCC1C(=O)O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-6-14-10-8-15-7-9(10)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyDGHPUWXGWOLGNH-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.40
Rot. Bonds7

About 4-hexoxythiolane-3-carboxylic acid

4-hexoxythiolane-3-carboxylic acid (PubChem CID 18952888) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-hexoxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-hexoxythiolane-3-carboxylic acid
PubChem CID18952888
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name4-hexoxythiolane-3-carboxylic acid
SMILESCCCCCCOC1CSCC1C(=O)O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-6-14-10-8-15-7-9(10)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyDGHPUWXGWOLGNH-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.40
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-hexoxythiolane-3-carboxylic acid?
The IUPAC name of 4-hexoxythiolane-3-carboxylic acid (CID 18952888) is 4-hexoxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-hexoxythiolane-3-carboxylic acid?
The canonical SMILES for 4-hexoxythiolane-3-carboxylic acid is CCCCCCOC1CSCC1C(=O)O.
What is the InChIKey of 4-hexoxythiolane-3-carboxylic acid?
The InChIKey is DGHPUWXGWOLGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-4-5-6-14-10-8-15-7-9(10)11(12)13/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 4-hexoxythiolane-3-carboxylic acid?
4-hexoxythiolane-3-carboxylic acid has a molecular weight of 232.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxythiolane-3-carboxylic acid is sourced from PubChem (CID 18952888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).