2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane

C15H22O3S — CID 83927242

IUPAC2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C15H22O3S/c1-4-12(10-15-11(3)18-15)13-6-8-14(9-7-13)19(16,17)5-2/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyYPMLIBFXDYUATG-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane

2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane (PubChem CID 83927242) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane
PubChem CID83927242
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C15H22O3S/c1-4-12(10-15-11(3)18-15)13-6-8-14(9-7-13)19(16,17)5-2/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyYPMLIBFXDYUATG-UHFFFAOYSA-N
XLogP3.15
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane 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

1-ethylsulfonyl-4-[(Z)-oct-5-en-3-yl]benzene
CID 83927236
2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
CID 83927122
1-amino-4-(4-ethylsulfonylphenyl)hexan-2-ol
CID 83927251
amino-(4-ethylsulfonylphenyl)methanethiol
CID 116939510
4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole
CID 112717764
2-amino-1-(4-ethylsulfonylphenyl)ethanethiol
CID 116868654
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
cyclopropyl-(4-ethylsulfonylphenyl)methanamine
CID 71015786
2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
CID 83936677
1-(4-ethylsulfonylphenyl)-N-prop-2-enylpropan-1-amine
CID 89189262
2-(4-ethylsulfonylphenyl)-2-fluoroethanol
CID 105425917
1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
CID 93484609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane (CID 83927242) is 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane is CCC(CC1OC1C)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane?
The InChIKey is YPMLIBFXDYUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-4-12(10-15-11(3)18-15)13-6-8-14(9-7-13)19(16,17)5-2/h6-9,11-12,15H,4-5,10H2,1-3H3.
What are the key properties of 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane?
2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane has a molecular weight of 282.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfonylphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83927242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).