[phenyl(phosphorososulfanyl)methyl]benzene

C13H11OPS — CID 71380023

IUPAC[phenyl(phosphorososulfanyl)methyl]benzene
SMILESO=PSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11OPS/c14-15-16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyHBVUHMOBLCMHSK-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.72
Rot. Bonds4

About [phenyl(phosphorososulfanyl)methyl]benzene

[phenyl(phosphorososulfanyl)methyl]benzene (PubChem CID 71380023) has the molecular formula C13H11OPS and a molecular weight of 246.27 g/mol. Its IUPAC name is [phenyl(phosphorososulfanyl)methyl]benzene.

Molecular Properties

Compound Name[phenyl(phosphorososulfanyl)methyl]benzene
PubChem CID71380023
Molecular FormulaC13H11OPS
Molecular Weight246.27 g/mol
Exact Mass246.03
IUPAC Name[phenyl(phosphorososulfanyl)methyl]benzene
SMILESO=PSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11OPS/c14-15-16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyHBVUHMOBLCMHSK-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [phenyl(phosphorososulfanyl)methyl]benzene?
The IUPAC name of [phenyl(phosphorososulfanyl)methyl]benzene (CID 71380023) is [phenyl(phosphorososulfanyl)methyl]benzene.
What is the SMILES notation for [phenyl(phosphorososulfanyl)methyl]benzene?
The canonical SMILES for [phenyl(phosphorososulfanyl)methyl]benzene is O=PSC(c1ccccc1)c1ccccc1.
What is the InChIKey of [phenyl(phosphorososulfanyl)methyl]benzene?
The InChIKey is HBVUHMOBLCMHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11OPS/c14-15-16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of [phenyl(phosphorososulfanyl)methyl]benzene?
[phenyl(phosphorososulfanyl)methyl]benzene has a molecular weight of 246.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(phosphorososulfanyl)methyl]benzene is sourced from PubChem (CID 71380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).