[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate

C13H20O5S — CID 23561939

IUPAC[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(=O)SC1CCOC1=O
InChIInChI=1S/C13H20O5S/c1-5-8(2)10(14)18-13(3,4)12(16)19-9-6-7-17-11(9)15/h8-9H,5-7H2,1-4H3
InChIKeyWSBKUROCMYAWEP-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.93
Rot. Bonds5

About [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate

[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate (PubChem CID 23561939) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate
PubChem CID23561939
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(=O)SC1CCOC1=O
InChIInChI=1S/C13H20O5S/c1-5-8(2)10(14)18-13(3,4)12(16)19-9-6-7-17-11(9)15/h8-9H,5-7H2,1-4H3
InChIKeyWSBKUROCMYAWEP-UHFFFAOYSA-N
XLogP1.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate 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 [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate?
The IUPAC name of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate (CID 23561939) is [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate?
The canonical SMILES for [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C(=O)SC1CCOC1=O.
What is the InChIKey of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate?
The InChIKey is WSBKUROCMYAWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-5-8(2)10(14)18-13(3,4)12(16)19-9-6-7-17-11(9)15/h8-9H,5-7H2,1-4H3.
What are the key properties of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate?
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate has a molecular weight of 288.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 23561939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).