2-(benzenesulfonyl)-3-propyloxirane

C11H14O3S — CID 14532897

IUPAC2-(benzenesulfonyl)-3-propyloxirane
SMILESCCCC1OC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-6-10-11(14-10)15(12,13)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3
InChIKeyHHWLYELAAKRISJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.99
Rot. Bonds4

About 2-(benzenesulfonyl)-3-propyloxirane

2-(benzenesulfonyl)-3-propyloxirane (PubChem CID 14532897) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-propyloxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-propyloxirane
PubChem CID14532897
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(benzenesulfonyl)-3-propyloxirane
SMILESCCCC1OC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-6-10-11(14-10)15(12,13)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3
InChIKeyHHWLYELAAKRISJ-UHFFFAOYSA-N
XLogP1.99
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonyl)-3-propyloxirane 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-(benzenesulfonyl)-3-propyloxirane?
The IUPAC name of 2-(benzenesulfonyl)-3-propyloxirane (CID 14532897) is 2-(benzenesulfonyl)-3-propyloxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-3-propyloxirane?
The canonical SMILES for 2-(benzenesulfonyl)-3-propyloxirane is CCCC1OC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-propyloxirane?
The InChIKey is HHWLYELAAKRISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-6-10-11(14-10)15(12,13)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-propyloxirane?
2-(benzenesulfonyl)-3-propyloxirane has a molecular weight of 226.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-propyloxirane is sourced from PubChem (CID 14532897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).