ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate

C11H18O3S — CID 80637848

IUPACethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)C(=O)C1CCCS1
InChIInChI=1S/C11H18O3S/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8/h8H,4-7H2,1-3H3
InChIKeyLFLHDZYFCZXJJD-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate

ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate (PubChem CID 80637848) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate
PubChem CID80637848
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)C(=O)C1CCCS1
InChIInChI=1S/C11H18O3S/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8/h8H,4-7H2,1-3H3
InChIKeyLFLHDZYFCZXJJD-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate (CID 80637848) is ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate is CCOC(=O)C(C)(C)C(=O)C1CCCS1.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate?
The InChIKey is LFLHDZYFCZXJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate?
ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate has a molecular weight of 230.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate is sourced from PubChem (CID 80637848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).