ethyl 3-oxo-3-(thiolan-3-yl)propanoate

C9H14O3S — CID 176838351

IUPACethyl 3-oxo-3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)CC(=O)C1CCSC1
InChIInChI=1S/C9H14O3S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h7H,2-6H2,1H3
InChIKeyGNVGGXKEJXYVIU-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds4

About ethyl 3-oxo-3-(thiolan-3-yl)propanoate

ethyl 3-oxo-3-(thiolan-3-yl)propanoate (PubChem CID 176838351) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 3-oxo-3-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(thiolan-3-yl)propanoate
PubChem CID176838351
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 3-oxo-3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)CC(=O)C1CCSC1
InChIInChI=1S/C9H14O3S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h7H,2-6H2,1H3
InChIKeyGNVGGXKEJXYVIU-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

Analyze ethyl 3-oxo-3-(thiolan-3-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

1,4-Anhydro-2,5-dideoxy-2-(methoxycarbonyl)-1-thiopent-3-ulose
CID 12658698
Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Methyl 4-oxo-5-propylthiolane-3-carboxylate
CID 13286145
Ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate
CID 154943686
Ethyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434481
Propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434742
Ethyl 5-methyl-3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
CID 176378339
Ethyl 4,5-dimethyl-3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
CID 177943149
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458299
Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
Methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105475529

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(thiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(thiolan-3-yl)propanoate (CID 176838351) is ethyl 3-oxo-3-(thiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(thiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(thiolan-3-yl)propanoate is CCOC(=O)CC(=O)C1CCSC1.
What is the InChIKey of ethyl 3-oxo-3-(thiolan-3-yl)propanoate?
The InChIKey is GNVGGXKEJXYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-oxo-3-(thiolan-3-yl)propanoate?
ethyl 3-oxo-3-(thiolan-3-yl)propanoate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(thiolan-3-yl)propanoate is sourced from PubChem (CID 176838351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).