1-bromo-4-(methylperoxysulfanylmethyl)benzene

C8H9BrO2S — CID 59178883

IUPAC1-bromo-4-(methylperoxysulfanylmethyl)benzene
SMILESCOOSCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2S/c1-10-11-12-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyNFRMLXYDOFFOLC-UHFFFAOYSA-N
MW249.13 g/mol
LogP3.18
Rot. Bonds4

About 1-bromo-4-(methylperoxysulfanylmethyl)benzene

1-bromo-4-(methylperoxysulfanylmethyl)benzene (PubChem CID 59178883) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-bromo-4-(methylperoxysulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(methylperoxysulfanylmethyl)benzene
PubChem CID59178883
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-bromo-4-(methylperoxysulfanylmethyl)benzene
SMILESCOOSCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2S/c1-10-11-12-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyNFRMLXYDOFFOLC-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methylperoxysulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-(methylperoxysulfanylmethyl)benzene (CID 59178883) is 1-bromo-4-(methylperoxysulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(methylperoxysulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(methylperoxysulfanylmethyl)benzene is COOSCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(methylperoxysulfanylmethyl)benzene?
The InChIKey is NFRMLXYDOFFOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-10-11-12-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 1-bromo-4-(methylperoxysulfanylmethyl)benzene?
1-bromo-4-(methylperoxysulfanylmethyl)benzene has a molecular weight of 249.13 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methylperoxysulfanylmethyl)benzene is sourced from PubChem (CID 59178883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).