1-methyl-2-oxidoperoxysulfanylbenzene

C7H7O3S- — CID 20600462

IUPAC1-methyl-2-oxidoperoxysulfanylbenzene
SMILESCc1ccccc1SOO[O-]
InChIInChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11-10-9-8/h2-5,8H,1H3/p-1
InChIKeyUMDZZHYUAJNUKQ-UHFFFAOYSA-M
MW171.20 g/mol
LogP1.23
Rot. Bonds3

About 1-methyl-2-oxidoperoxysulfanylbenzene

1-methyl-2-oxidoperoxysulfanylbenzene (PubChem CID 20600462) has the molecular formula C7H7O3S- and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-methyl-2-oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Name1-methyl-2-oxidoperoxysulfanylbenzene
PubChem CID20600462
Molecular FormulaC7H7O3S-
Molecular Weight171.20 g/mol
Exact Mass171.01
IUPAC Name1-methyl-2-oxidoperoxysulfanylbenzene
SMILESCc1ccccc1SOO[O-]
InChIInChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11-10-9-8/h2-5,8H,1H3/p-1
InChIKeyUMDZZHYUAJNUKQ-UHFFFAOYSA-M
XLogP1.23
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-2-oxidoperoxysulfanylbenzene?
The IUPAC name of 1-methyl-2-oxidoperoxysulfanylbenzene (CID 20600462) is 1-methyl-2-oxidoperoxysulfanylbenzene.
What is the SMILES notation for 1-methyl-2-oxidoperoxysulfanylbenzene?
The canonical SMILES for 1-methyl-2-oxidoperoxysulfanylbenzene is Cc1ccccc1SOO[O-].
What is the InChIKey of 1-methyl-2-oxidoperoxysulfanylbenzene?
The InChIKey is UMDZZHYUAJNUKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11-10-9-8/h2-5,8H,1H3/p-1.
What are the key properties of 1-methyl-2-oxidoperoxysulfanylbenzene?
1-methyl-2-oxidoperoxysulfanylbenzene has a molecular weight of 171.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxidoperoxysulfanylbenzene is sourced from PubChem (CID 20600462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).