1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene

C17H18O3SSe — CID 11047164

IUPAC1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene
SMILESCOC/C(=C\S(=O)(=O)c1ccc(C)cc1)[Se]c1ccccc1
InChIInChI=1S/C17H18O3SSe/c1-14-8-10-15(11-9-14)21(18,19)13-17(12-20-2)22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/b17-13+
InChIKeyGCWDGMCHUGVGBT-GHRIWEEISA-N
MW381.36 g/mol
LogP2.29
Rot. Bonds6

About 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 11047164) has the molecular formula C17H18O3SSe and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene
PubChem CID11047164
Molecular FormulaC17H18O3SSe
Molecular Weight381.36 g/mol
Exact Mass382.01
IUPAC Name1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene
SMILESCOC/C(=C\S(=O)(=O)c1ccc(C)cc1)[Se]c1ccccc1
InChIInChI=1S/C17H18O3SSe/c1-14-8-10-15(11-9-14)21(18,19)13-17(12-20-2)22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/b17-13+
InChIKeyGCWDGMCHUGVGBT-GHRIWEEISA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene (CID 11047164) is 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene is COC/C(=C\S(=O)(=O)c1ccc(C)cc1)[Se]c1ccccc1.
What is the InChIKey of 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is GCWDGMCHUGVGBT-GHRIWEEISA-N. The full InChI is InChI=1S/C17H18O3SSe/c1-14-8-10-15(11-9-14)21(18,19)13-17(12-20-2)22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/b17-13+.
What are the key properties of 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 381.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 11047164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).