3-(benzenesulfonyl)-2,2-diethyloxirane

C12H16O3S — CID 14532903

IUPAC3-(benzenesulfonyl)-2,2-diethyloxirane
SMILESCCC1(CC)OC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-3-12(4-2)11(15-12)16(13,14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyFJJNSEJHPZOTIK-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.38
Rot. Bonds4

About 3-(benzenesulfonyl)-2,2-diethyloxirane

3-(benzenesulfonyl)-2,2-diethyloxirane (PubChem CID 14532903) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,2-diethyloxirane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,2-diethyloxirane
PubChem CID14532903
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(benzenesulfonyl)-2,2-diethyloxirane
SMILESCCC1(CC)OC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-3-12(4-2)11(15-12)16(13,14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyFJJNSEJHPZOTIK-UHFFFAOYSA-N
XLogP2.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(benzenesulfonyl)-2,2-diethyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
CID 101176021
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
CID 124747028
(4R)-4-[(Z)-2-(benzenesulfonyl)ethenyl]-2,2-diethyl-1,3-dioxolane
CID 11120018
trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 99999000
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane
CID 101169297
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,2-diethyloxirane?
The IUPAC name of 3-(benzenesulfonyl)-2,2-diethyloxirane (CID 14532903) is 3-(benzenesulfonyl)-2,2-diethyloxirane.
What is the SMILES notation for 3-(benzenesulfonyl)-2,2-diethyloxirane?
The canonical SMILES for 3-(benzenesulfonyl)-2,2-diethyloxirane is CCC1(CC)OC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2,2-diethyloxirane?
The InChIKey is FJJNSEJHPZOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-12(4-2)11(15-12)16(13,14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-2,2-diethyloxirane?
3-(benzenesulfonyl)-2,2-diethyloxirane has a molecular weight of 240.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,2-diethyloxirane is sourced from PubChem (CID 14532903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).