ethyl 3-oxothiolane-2-carboxylate

C7H10O3S — CID 12716254

IUPACethyl 3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SCCC1=O
InChIInChI=1S/C7H10O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h6H,2-4H2,1H3
InChIKeyRKRULKGPVFKENE-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.62
Rot. Bonds2

About ethyl 3-oxothiolane-2-carboxylate

ethyl 3-oxothiolane-2-carboxylate (PubChem CID 12716254) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is ethyl 3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxothiolane-2-carboxylate
PubChem CID12716254
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Nameethyl 3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SCCC1=O
InChIInChI=1S/C7H10O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h6H,2-4H2,1H3
InChIKeyRKRULKGPVFKENE-UHFFFAOYSA-N
XLogP0.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxothiolane-2-carboxylate?
The IUPAC name of ethyl 3-oxothiolane-2-carboxylate (CID 12716254) is ethyl 3-oxothiolane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxothiolane-2-carboxylate?
The canonical SMILES for ethyl 3-oxothiolane-2-carboxylate is CCOC(=O)C1SCCC1=O.
What is the InChIKey of ethyl 3-oxothiolane-2-carboxylate?
The InChIKey is RKRULKGPVFKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h6H,2-4H2,1H3.
What are the key properties of ethyl 3-oxothiolane-2-carboxylate?
ethyl 3-oxothiolane-2-carboxylate has a molecular weight of 174.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxothiolane-2-carboxylate is sourced from PubChem (CID 12716254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).