3-(benzenesulfinyl)-4-ethyloxolan-2-one

C12H14O3S — CID 86123470

IUPAC3-(benzenesulfinyl)-4-ethyloxolan-2-one
SMILESCCC1COC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-9-8-15-12(13)11(9)16(14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyIFAQBBQKOVMTBQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.75
Rot. Bonds3

About 3-(benzenesulfinyl)-4-ethyloxolan-2-one

3-(benzenesulfinyl)-4-ethyloxolan-2-one (PubChem CID 86123470) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-ethyloxolan-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-ethyloxolan-2-one
PubChem CID86123470
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(benzenesulfinyl)-4-ethyloxolan-2-one
SMILESCCC1COC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-9-8-15-12(13)11(9)16(14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyIFAQBBQKOVMTBQ-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(benzenesulfinyl)-4-ethyloxolan-2-one 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 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
The IUPAC name of 3-(benzenesulfinyl)-4-ethyloxolan-2-one (CID 86123470) is 3-(benzenesulfinyl)-4-ethyloxolan-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-4-ethyloxolan-2-one is CCC1COC(=O)C1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
The InChIKey is IFAQBBQKOVMTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-9-8-15-12(13)11(9)16(14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
3-(benzenesulfinyl)-4-ethyloxolan-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-ethyloxolan-2-one is sourced from PubChem (CID 86123470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).