1-methyl-4-(methylperoxysulfanylmethyl)benzene

C9H12O2S — CID 88864660

IUPAC1-methyl-4-(methylperoxysulfanylmethyl)benzene
SMILESCOOSCc1ccc(C)cc1
InChIInChI=1S/C9H12O2S/c1-8-3-5-9(6-4-8)7-12-11-10-2/h3-6H,7H2,1-2H3
InChIKeyHXPHDBTUIRDZMZ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.72
Rot. Bonds4

About 1-methyl-4-(methylperoxysulfanylmethyl)benzene

1-methyl-4-(methylperoxysulfanylmethyl)benzene (PubChem CID 88864660) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-methyl-4-(methylperoxysulfanylmethyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(methylperoxysulfanylmethyl)benzene
PubChem CID88864660
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-methyl-4-(methylperoxysulfanylmethyl)benzene
SMILESCOOSCc1ccc(C)cc1
InChIInChI=1S/C9H12O2S/c1-8-3-5-9(6-4-8)7-12-11-10-2/h3-6H,7H2,1-2H3
InChIKeyHXPHDBTUIRDZMZ-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.72
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-methyl-4-(methylperoxysulfanylmethyl)benzene?
The IUPAC name of 1-methyl-4-(methylperoxysulfanylmethyl)benzene (CID 88864660) is 1-methyl-4-(methylperoxysulfanylmethyl)benzene.
What is the SMILES notation for 1-methyl-4-(methylperoxysulfanylmethyl)benzene?
The canonical SMILES for 1-methyl-4-(methylperoxysulfanylmethyl)benzene is COOSCc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(methylperoxysulfanylmethyl)benzene?
The InChIKey is HXPHDBTUIRDZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-8-3-5-9(6-4-8)7-12-11-10-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-methyl-4-(methylperoxysulfanylmethyl)benzene?
1-methyl-4-(methylperoxysulfanylmethyl)benzene has a molecular weight of 184.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylperoxysulfanylmethyl)benzene is sourced from PubChem (CID 88864660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).