4-ethoxycarbonylthiolane-3-carboxylic acid

C8H12O4S — CID 18952916

IUPAC4-ethoxycarbonylthiolane-3-carboxylic acid
SMILESCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C8H12O4S/c1-2-12-8(11)6-4-13-3-5(6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyZVDJRVRSOXLRQF-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.61
Rot. Bonds3

About 4-ethoxycarbonylthiolane-3-carboxylic acid

4-ethoxycarbonylthiolane-3-carboxylic acid (PubChem CID 18952916) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-ethoxycarbonylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonylthiolane-3-carboxylic acid
PubChem CID18952916
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name4-ethoxycarbonylthiolane-3-carboxylic acid
SMILESCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C8H12O4S/c1-2-12-8(11)6-4-13-3-5(6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyZVDJRVRSOXLRQF-UHFFFAOYSA-N
XLogP0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonylthiolane-3-carboxylic acid?
The IUPAC name of 4-ethoxycarbonylthiolane-3-carboxylic acid (CID 18952916) is 4-ethoxycarbonylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonylthiolane-3-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonylthiolane-3-carboxylic acid is CCOC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-ethoxycarbonylthiolane-3-carboxylic acid?
The InChIKey is ZVDJRVRSOXLRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-12-8(11)6-4-13-3-5(6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-ethoxycarbonylthiolane-3-carboxylic acid?
4-ethoxycarbonylthiolane-3-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonylthiolane-3-carboxylic acid is sourced from PubChem (CID 18952916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).