3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane

C12H14O3S — CID 14043494

IUPAC3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane
SMILESC=C(C1OC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(11-12(2,3)15-11)16(13,14)10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3
InChIKeyBDEVXVDKSVOJGL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.15
Rot. Bonds3

About 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane

3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane (PubChem CID 14043494) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane
PubChem CID14043494
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane
SMILESC=C(C1OC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(11-12(2,3)15-11)16(13,14)10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3
InChIKeyBDEVXVDKSVOJGL-UHFFFAOYSA-N
XLogP2.15
TPSA46.67 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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane 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

2-[1-(benzenesulfonyl)ethenyl]-3-methyloxirane
CID 14043492
(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 15305261
1-[1-(benzenesulfonyl)ethenyl]-3,5-dimethylbenzene
CID 132577543
buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
3,3,3-trifluoroprop-1-en-2-ylsulfonylbenzene
CID 10922506
but-2-en-2-ylsulfonylbenzene
CID 85377514
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
2-(benzenesulfonyl)-1,1-diphenylprop-2-en-1-ol
CID 139779830
1-(benzenesulfonyl)-N-ethenylethenamine
CID 67900326
(3Z)-3-(benzenesulfonyl)-4-chloro-5-methylhexa-3,5-dien-2-one
CID 102428967
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
benzenesulfonylbenzene;ethane;methanol
CID 123145310

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane (CID 14043494) is 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane is C=C(C1OC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane?
The InChIKey is BDEVXVDKSVOJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(11-12(2,3)15-11)16(13,14)10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3.
What are the key properties of 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane?
3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane has a molecular weight of 238.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)ethenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 14043494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).