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

C9H14O3S — CID 13442801

IUPACethyl 2-ethyl-4-oxothiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CSC1CC
InChIInChI=1S/C9H14O3S/c1-3-7-8(6(10)5-13-7)9(11)12-4-2/h7-8H,3-5H2,1-2H3
InChIKeyNBRUBCLBLINPRR-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds3

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

ethyl 2-ethyl-4-oxothiolane-3-carboxylate (PubChem CID 13442801) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 2-ethyl-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-oxothiolane-3-carboxylate
PubChem CID13442801
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 2-ethyl-4-oxothiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CSC1CC
InChIInChI=1S/C9H14O3S/c1-3-7-8(6(10)5-13-7)9(11)12-4-2/h7-8H,3-5H2,1-2H3
InChIKeyNBRUBCLBLINPRR-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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Related Compounds

CID 310629
CID 310629
CID 12658698
CID 12658698
CID 3113638
CID 3113638
CID 155820031
CID 155820031
CID 13398692
CID 13398692
CID 2777656
CID 2777656
CID 12716254
CID 12716254
CID 18434481
CID 18434481
CID 18434742
CID 18434742
CID 140460937
CID 140460937
CID 177943149
CID 177943149
CID 256936
CID 256936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-oxothiolane-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-oxothiolane-3-carboxylate (CID 13442801) is ethyl 2-ethyl-4-oxothiolane-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-oxothiolane-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-oxothiolane-3-carboxylate is CCOC(=O)C1C(=O)CSC1CC.
What is the InChIKey of ethyl 2-ethyl-4-oxothiolane-3-carboxylate?
The InChIKey is NBRUBCLBLINPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-7-8(6(10)5-13-7)9(11)12-4-2/h7-8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-ethyl-4-oxothiolane-3-carboxylate?
ethyl 2-ethyl-4-oxothiolane-3-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 2-ethyl-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 13442801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).