ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate

C10H16O3S — CID 176838300

IUPACethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)C(C)C(=O)C1CCSC1
InChIInChI=1S/C10H16O3S/c1-3-13-10(12)7(2)9(11)8-4-5-14-6-8/h7-8H,3-6H2,1-2H3
InChIKeyLGTKEESIWQBKSQ-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.51
Rot. Bonds4

About ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate

ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate (PubChem CID 176838300) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate
PubChem CID176838300
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)C(C)C(=O)C1CCSC1
InChIInChI=1S/C10H16O3S/c1-3-13-10(12)7(2)9(11)8-4-5-14-6-8/h7-8H,3-6H2,1-2H3
InChIKeyLGTKEESIWQBKSQ-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
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 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
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 tetrahydro-4-methyl-3-oxo-2-thiophenecarboxylate
CID 10487456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate (CID 176838300) is ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate is CCOC(=O)C(C)C(=O)C1CCSC1.
What is the InChIKey of ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate?
The InChIKey is LGTKEESIWQBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-13-10(12)7(2)9(11)8-4-5-14-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate?
ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate has a molecular weight of 216.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate is sourced from PubChem (CID 176838300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).