1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene

C21H24O2SSe — CID 14662933

IUPAC1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C(\C=C\CC(C)C)[Se]c2ccccc2)cc1
InChIInChI=1S/C21H24O2SSe/c1-17(2)8-7-11-21(25-20-9-5-4-6-10-20)16-24(22,23)19-14-12-18(3)13-15-19/h4-7,9-17H,8H2,1-3H3/b11-7+,21-16+
InChIKeyRRAWIPRCJUKYPM-HIMKIRJDSA-N
MW419.45 g/mol
LogP4.24
Rot. Bonds7

About 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene

1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene (PubChem CID 14662933) has the molecular formula C21H24O2SSe and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene
PubChem CID14662933
Molecular FormulaC21H24O2SSe
Molecular Weight419.45 g/mol
Exact Mass420.07
IUPAC Name1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C(\C=C\CC(C)C)[Se]c2ccccc2)cc1
InChIInChI=1S/C21H24O2SSe/c1-17(2)8-7-11-21(25-20-9-5-4-6-10-20)16-24(22,23)19-14-12-18(3)13-15-19/h4-7,9-17H,8H2,1-3H3/b11-7+,21-16+
InChIKeyRRAWIPRCJUKYPM-HIMKIRJDSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene (CID 14662933) is 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C(\C=C\CC(C)C)[Se]c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene?
The InChIKey is RRAWIPRCJUKYPM-HIMKIRJDSA-N. The full InChI is InChI=1S/C21H24O2SSe/c1-17(2)8-7-11-21(25-20-9-5-4-6-10-20)16-24(22,23)19-14-12-18(3)13-15-19/h4-7,9-17H,8H2,1-3H3/b11-7+,21-16+.
What are the key properties of 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene?
1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene has a molecular weight of 419.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1E,3E)-6-methyl-2-phenylselanylhepta-1,3-dienyl]sulfonylbenzene is sourced from PubChem (CID 14662933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).