ethyl 3-oxothiane-4-carboxylate

C8H12O3S — CID 15049900

IUPACethyl 3-oxothiane-4-carboxylate
SMILESCCOC(=O)C1CCSCC1=O
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)6-3-4-12-5-7(6)9/h6H,2-5H2,1H3
InChIKeyCUEMSJZZZBIOJN-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds2

About ethyl 3-oxothiane-4-carboxylate

ethyl 3-oxothiane-4-carboxylate (PubChem CID 15049900) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 3-oxothiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxothiane-4-carboxylate
PubChem CID15049900
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 3-oxothiane-4-carboxylate
SMILESCCOC(=O)C1CCSCC1=O
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)6-3-4-12-5-7(6)9/h6H,2-5H2,1H3
InChIKeyCUEMSJZZZBIOJN-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxothiane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxothiane-4-carboxylate?
The IUPAC name of ethyl 3-oxothiane-4-carboxylate (CID 15049900) is ethyl 3-oxothiane-4-carboxylate.
What is the SMILES notation for ethyl 3-oxothiane-4-carboxylate?
The canonical SMILES for ethyl 3-oxothiane-4-carboxylate is CCOC(=O)C1CCSCC1=O.
What is the InChIKey of ethyl 3-oxothiane-4-carboxylate?
The InChIKey is CUEMSJZZZBIOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(10)6-3-4-12-5-7(6)9/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-oxothiane-4-carboxylate?
ethyl 3-oxothiane-4-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxothiane-4-carboxylate is sourced from PubChem (CID 15049900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).