hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene

C26H26O3S2 — CID 159923023

IUPAChydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene
SMILESCS(=O)c1ccc(-c2ccccc2)cc1.CSc1ccc(-c2ccccc2)cc1.OO
InChIInChI=1S/C13H12OS.C13H12S.H2O2/c1-15(14)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2/h2-10H,1H3;2-10H,1H3;1-2H
InChIKeyNYQQPBASHAYVOS-UHFFFAOYSA-N
MW450.63 g/mol
LogP7.18
Rot. Bonds4

About hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene

hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene (PubChem CID 159923023) has the molecular formula C26H26O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene.

Molecular Properties

Compound Namehydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene
PubChem CID159923023
Molecular FormulaC26H26O3S2
Molecular Weight450.63 g/mol
Exact Mass450.13
IUPAC Namehydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene
SMILESCS(=O)c1ccc(-c2ccccc2)cc1.CSc1ccc(-c2ccccc2)cc1.OO
InChIInChI=1S/C13H12OS.C13H12S.H2O2/c1-15(14)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2/h2-10H,1H3;2-10H,1H3;1-2H
InChIKeyNYQQPBASHAYVOS-UHFFFAOYSA-N
XLogP7.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene?
The IUPAC name of hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene (CID 159923023) is hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene.
What is the SMILES notation for hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene?
The canonical SMILES for hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene is CS(=O)c1ccc(-c2ccccc2)cc1.CSc1ccc(-c2ccccc2)cc1.OO.
What is the InChIKey of hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene?
The InChIKey is NYQQPBASHAYVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS.C13H12S.H2O2/c1-15(14)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2/h2-10H,1H3;2-10H,1H3;1-2H.
What are the key properties of hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene?
hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene has a molecular weight of 450.63 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene is sourced from PubChem (CID 159923023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).