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

C8H12O3S — CID 21262188

IUPACmethyl 4-ethyl-3-oxothiolane-2-carboxylate
SMILESCCC1CSC(C(=O)OC)C1=O
InChIInChI=1S/C8H12O3S/c1-3-5-4-12-7(6(5)9)8(10)11-2/h5,7H,3-4H2,1-2H3
InChIKeyBBPXBMFOGMEVKV-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds2

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

methyl 4-ethyl-3-oxothiolane-2-carboxylate (PubChem CID 21262188) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 4-ethyl-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-oxothiolane-2-carboxylate
PubChem CID21262188
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namemethyl 4-ethyl-3-oxothiolane-2-carboxylate
SMILESCCC1CSC(C(=O)OC)C1=O
InChIInChI=1S/C8H12O3S/c1-3-5-4-12-7(6(5)9)8(10)11-2/h5,7H,3-4H2,1-2H3
InChIKeyBBPXBMFOGMEVKV-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 methyl 4-ethyl-3-oxothiolane-2-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 methyl 4-ethyl-3-oxothiolane-2-carboxylate?
The IUPAC name of methyl 4-ethyl-3-oxothiolane-2-carboxylate (CID 21262188) is methyl 4-ethyl-3-oxothiolane-2-carboxylate.
What is the SMILES notation for methyl 4-ethyl-3-oxothiolane-2-carboxylate?
The canonical SMILES for methyl 4-ethyl-3-oxothiolane-2-carboxylate is CCC1CSC(C(=O)OC)C1=O.
What is the InChIKey of methyl 4-ethyl-3-oxothiolane-2-carboxylate?
The InChIKey is BBPXBMFOGMEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-5-4-12-7(6(5)9)8(10)11-2/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-oxothiolane-2-carboxylate?
methyl 4-ethyl-3-oxothiolane-2-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 methyl 4-ethyl-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 21262188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).