1-methoxyperoxysulfanyl-2-methylbenzene

C8H10O3S — CID 59876116

IUPAC1-methoxyperoxysulfanyl-2-methylbenzene
SMILESCOOOSc1ccccc1C
InChIInChI=1S/C8H10O3S/c1-7-5-3-4-6-8(7)12-11-10-9-2/h3-6H,1-2H3
InChIKeySIAXCDXSWVYNFM-UHFFFAOYSA-N
MW186.23 g/mol
LogP2.51
Rot. Bonds4

About 1-methoxyperoxysulfanyl-2-methylbenzene

1-methoxyperoxysulfanyl-2-methylbenzene (PubChem CID 59876116) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-methoxyperoxysulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-methoxyperoxysulfanyl-2-methylbenzene
PubChem CID59876116
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name1-methoxyperoxysulfanyl-2-methylbenzene
SMILESCOOOSc1ccccc1C
InChIInChI=1S/C8H10O3S/c1-7-5-3-4-6-8(7)12-11-10-9-2/h3-6H,1-2H3
InChIKeySIAXCDXSWVYNFM-UHFFFAOYSA-N
XLogP2.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-methyl-2-oxidoperoxysulfanylbenzene
CID 20600462
1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
CID 66221073
1-methoxy-4-(2-methylphenyl)sulfanylbenzene
CID 58715666
butyl 2-methoxyperoxysulfanylbenzoate
CID 22900379
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004
1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
CID 129369859
ethane;1-methoxy-4-[(2-methylphenyl)sulfanylmethyl]benzene
CID 91259984
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
1-(ethylamino)-3-(2-methylphenyl)sulfanylpropan-2-ol
CID 60892013
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597

Frequently Asked Questions

What is the IUPAC name of 1-methoxyperoxysulfanyl-2-methylbenzene?
The IUPAC name of 1-methoxyperoxysulfanyl-2-methylbenzene (CID 59876116) is 1-methoxyperoxysulfanyl-2-methylbenzene.
What is the SMILES notation for 1-methoxyperoxysulfanyl-2-methylbenzene?
The canonical SMILES for 1-methoxyperoxysulfanyl-2-methylbenzene is COOOSc1ccccc1C.
What is the InChIKey of 1-methoxyperoxysulfanyl-2-methylbenzene?
The InChIKey is SIAXCDXSWVYNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-7-5-3-4-6-8(7)12-11-10-9-2/h3-6H,1-2H3.
What are the key properties of 1-methoxyperoxysulfanyl-2-methylbenzene?
1-methoxyperoxysulfanyl-2-methylbenzene has a molecular weight of 186.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyperoxysulfanyl-2-methylbenzene is sourced from PubChem (CID 59876116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).