ethyl 4-ethylsulfinyl-3-oxobutanoate

C8H14O4S — CID 64640464

IUPACethyl 4-ethylsulfinyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)CC
InChIInChI=1S/C8H14O4S/c1-3-12-8(10)5-7(9)6-13(11)4-2/h3-6H2,1-2H3
InChIKeyUSPZOLDGRREAPB-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.28
Rot. Bonds6

About ethyl 4-ethylsulfinyl-3-oxobutanoate

ethyl 4-ethylsulfinyl-3-oxobutanoate (PubChem CID 64640464) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is ethyl 4-ethylsulfinyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-ethylsulfinyl-3-oxobutanoate
PubChem CID64640464
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Nameethyl 4-ethylsulfinyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)CC
InChIInChI=1S/C8H14O4S/c1-3-12-8(10)5-7(9)6-13(11)4-2/h3-6H2,1-2H3
InChIKeyUSPZOLDGRREAPB-UHFFFAOYSA-N
XLogP0.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-ethylsulfinyl-3-oxobutanoate 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 ethyl 4-ethylsulfinyl-3-oxobutanoate?
The IUPAC name of ethyl 4-ethylsulfinyl-3-oxobutanoate (CID 64640464) is ethyl 4-ethylsulfinyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-ethylsulfinyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-ethylsulfinyl-3-oxobutanoate is CCOC(=O)CC(=O)CS(=O)CC.
What is the InChIKey of ethyl 4-ethylsulfinyl-3-oxobutanoate?
The InChIKey is USPZOLDGRREAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-12-8(10)5-7(9)6-13(11)4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 4-ethylsulfinyl-3-oxobutanoate?
ethyl 4-ethylsulfinyl-3-oxobutanoate has a molecular weight of 206.26 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfinyl-3-oxobutanoate is sourced from PubChem (CID 64640464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).