ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate

C11H20O4S — CID 138376867

IUPACethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate
SMILESCCCSCC(CO)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-6-16-8-11(7-12,9(3)13)10(14)15-5-2/h12H,4-8H2,1-3H3
InChIKeyKVNOIZPBIVCQIL-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.26
Rot. Bonds8

About ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate

ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate (PubChem CID 138376867) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate
PubChem CID138376867
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate
SMILESCCCSCC(CO)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-6-16-8-11(7-12,9(3)13)10(14)15-5-2/h12H,4-8H2,1-3H3
InChIKeyKVNOIZPBIVCQIL-UHFFFAOYSA-N
XLogP1.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate 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 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate?
The IUPAC name of ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate (CID 138376867) is ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate is CCCSCC(CO)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate?
The InChIKey is KVNOIZPBIVCQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-6-16-8-11(7-12,9(3)13)10(14)15-5-2/h12H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate?
ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate has a molecular weight of 248.34 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-3-oxo-2-(propylsulfanylmethyl)butanoate is sourced from PubChem (CID 138376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).