ethyl 4-oxo-2-propylthiolane-3-carboxylate

C10H16O3S — CID 13442800

IUPACethyl 4-oxo-2-propylthiolane-3-carboxylate
SMILESCCCC1SCC(=O)C1C(=O)OCC
InChIInChI=1S/C10H16O3S/c1-3-5-8-9(7(11)6-14-8)10(12)13-4-2/h8-9H,3-6H2,1-2H3
InChIKeyPPOHLTRYNBBICD-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.65
Rot. Bonds4

About ethyl 4-oxo-2-propylthiolane-3-carboxylate

ethyl 4-oxo-2-propylthiolane-3-carboxylate (PubChem CID 13442800) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 4-oxo-2-propylthiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-propylthiolane-3-carboxylate
PubChem CID13442800
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl 4-oxo-2-propylthiolane-3-carboxylate
SMILESCCCC1SCC(=O)C1C(=O)OCC
InChIInChI=1S/C10H16O3S/c1-3-5-8-9(7(11)6-14-8)10(12)13-4-2/h8-9H,3-6H2,1-2H3
InChIKeyPPOHLTRYNBBICD-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.65
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

Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Methyl 4-oxo-5-propylthiolane-3-carboxylate
CID 13286145
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 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-[(2S)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135016374
methyl 2-[(2R)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135056431
2-Methylsulfanylethyl 2-oxocyclopentane-1-carboxylate
CID 11535771
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Ethyl 2-methyl-4-oxotetrahydrothiophene-3-carboxylate
CID 10375221
Methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
CID 11368549

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-propylthiolane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-propylthiolane-3-carboxylate (CID 13442800) is ethyl 4-oxo-2-propylthiolane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-propylthiolane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-propylthiolane-3-carboxylate is CCCC1SCC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 4-oxo-2-propylthiolane-3-carboxylate?
The InChIKey is PPOHLTRYNBBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-5-8-9(7(11)6-14-8)10(12)13-4-2/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-oxo-2-propylthiolane-3-carboxylate?
ethyl 4-oxo-2-propylthiolane-3-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-propylthiolane-3-carboxylate is sourced from PubChem (CID 13442800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).