ethyl 4-ethyl-3-oxothiolane-2-carboxylate

C9H14O3S — CID 18434562

IUPACethyl 4-ethyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SCC(CC)C1=O
InChIInChI=1S/C9H14O3S/c1-3-6-5-13-8(7(6)10)9(11)12-4-2/h6,8H,3-5H2,1-2H3
InChIKeyCIUJLAISBUVXBL-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds3

About ethyl 4-ethyl-3-oxothiolane-2-carboxylate

ethyl 4-ethyl-3-oxothiolane-2-carboxylate (PubChem CID 18434562) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 4-ethyl-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-oxothiolane-2-carboxylate
PubChem CID18434562
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 4-ethyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SCC(CC)C1=O
InChIInChI=1S/C9H14O3S/c1-3-6-5-13-8(7(6)10)9(11)12-4-2/h6,8H,3-5H2,1-2H3
InChIKeyCIUJLAISBUVXBL-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
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 4-ethyl-3-oxothiolane-2-carboxylate?
The IUPAC name of ethyl 4-ethyl-3-oxothiolane-2-carboxylate (CID 18434562) is ethyl 4-ethyl-3-oxothiolane-2-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-3-oxothiolane-2-carboxylate?
The canonical SMILES for ethyl 4-ethyl-3-oxothiolane-2-carboxylate is CCOC(=O)C1SCC(CC)C1=O.
What is the InChIKey of ethyl 4-ethyl-3-oxothiolane-2-carboxylate?
The InChIKey is CIUJLAISBUVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-6-5-13-8(7(6)10)9(11)12-4-2/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 4-ethyl-3-oxothiolane-2-carboxylate?
ethyl 4-ethyl-3-oxothiolane-2-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 18434562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).