4-ethoxythiolane-3-carboxylic acid

C7H12O3S — CID 18952905

IUPAC4-ethoxythiolane-3-carboxylic acid
SMILESCCOC1CSCC1C(=O)O
InChIInChI=1S/C7H12O3S/c1-2-10-6-4-11-3-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyBHISTRSBINHLKX-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.84
Rot. Bonds3

About 4-ethoxythiolane-3-carboxylic acid

4-ethoxythiolane-3-carboxylic acid (PubChem CID 18952905) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-ethoxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-ethoxythiolane-3-carboxylic acid
PubChem CID18952905
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name4-ethoxythiolane-3-carboxylic acid
SMILESCCOC1CSCC1C(=O)O
InChIInChI=1S/C7H12O3S/c1-2-10-6-4-11-3-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyBHISTRSBINHLKX-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxythiolane-3-carboxylic acid?
The IUPAC name of 4-ethoxythiolane-3-carboxylic acid (CID 18952905) is 4-ethoxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-ethoxythiolane-3-carboxylic acid?
The canonical SMILES for 4-ethoxythiolane-3-carboxylic acid is CCOC1CSCC1C(=O)O.
What is the InChIKey of 4-ethoxythiolane-3-carboxylic acid?
The InChIKey is BHISTRSBINHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-10-6-4-11-3-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-ethoxythiolane-3-carboxylic acid?
4-ethoxythiolane-3-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxythiolane-3-carboxylic acid is sourced from PubChem (CID 18952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).