hydrogen peroxide;methylsulfanylbenzene

C7H10O2S — CID 87661079

IUPAChydrogen peroxide;methylsulfanylbenzene
SMILESCSc1ccccc1.OO
InChIInChI=1S/C7H8S.H2O2/c1-8-7-5-3-2-4-6-7;1-2/h2-6H,1H3;1-2H
InChIKeyIWWGDJIGPJQXDF-UHFFFAOYSA-N
MW158.22 g/mol
LogP2.43
Rot. Bonds1

About hydrogen peroxide;methylsulfanylbenzene

hydrogen peroxide;methylsulfanylbenzene (PubChem CID 87661079) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is hydrogen peroxide;methylsulfanylbenzene.

Molecular Properties

Compound Namehydrogen peroxide;methylsulfanylbenzene
PubChem CID87661079
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Namehydrogen peroxide;methylsulfanylbenzene
SMILESCSc1ccccc1.OO
InChIInChI=1S/C7H8S.H2O2/c1-8-7-5-3-2-4-6-7;1-2/h2-6H,1H3;1-2H
InChIKeyIWWGDJIGPJQXDF-UHFFFAOYSA-N
XLogP2.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hydrogen peroxide;methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzenethiol;ethane;methylsulfanylbenzene
CID 145032144
1-chloro-4-methylsulfanylbenzene;methane;methylsulfanylbenzene
CID 160826513
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
methane;methylsulfanylbenzene;[methylsulfanyl(phenyl)methyl]benzene
CID 159307359
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
(4-methylsulfanylphenyl)-phenyldiazene
CID 23247472
1-benzyl-4-methylsulfanylbenzene
CID 23524923
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
N-methyl-N-phenylsulfanylhydroxylamine
CID 126575432
1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene
CID 158033725
benzoyl 4-methylsulfanylbenzoate
CID 88817046

Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;methylsulfanylbenzene?
The IUPAC name of hydrogen peroxide;methylsulfanylbenzene (CID 87661079) is hydrogen peroxide;methylsulfanylbenzene.
What is the SMILES notation for hydrogen peroxide;methylsulfanylbenzene?
The canonical SMILES for hydrogen peroxide;methylsulfanylbenzene is CSc1ccccc1.OO.
What is the InChIKey of hydrogen peroxide;methylsulfanylbenzene?
The InChIKey is IWWGDJIGPJQXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.H2O2/c1-8-7-5-3-2-4-6-7;1-2/h2-6H,1H3;1-2H.
What are the key properties of hydrogen peroxide;methylsulfanylbenzene?
hydrogen peroxide;methylsulfanylbenzene has a molecular weight of 158.22 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;methylsulfanylbenzene is sourced from PubChem (CID 87661079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).