3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane

C16H22O3S — CID 11312438

IUPAC3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C16H22O3S/c1-13(9-10-15-16(2,3)19-15)11-12-20(17,18)14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3/b13-11+
InChIKeyWONFKPYAPGPJLQ-ACCUITESSA-N
MW294.42 g/mol
LogP3.36
Rot. Bonds6

About 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane

3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane (PubChem CID 11312438) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane
PubChem CID11312438
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C16H22O3S/c1-13(9-10-15-16(2,3)19-15)11-12-20(17,18)14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3/b13-11+
InChIKeyWONFKPYAPGPJLQ-ACCUITESSA-N
XLogP3.36
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane (CID 11312438) is 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane is C/C(=C\CS(=O)(=O)c1ccccc1)CCC1OC1(C)C.
What is the InChIKey of 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The InChIKey is WONFKPYAPGPJLQ-ACCUITESSA-N. The full InChI is InChI=1S/C16H22O3S/c1-13(9-10-15-16(2,3)19-15)11-12-20(17,18)14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3/b13-11+.
What are the key properties of 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane?
3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane has a molecular weight of 294.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 11312438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).