diethoxyphosphorylsulfanylmethylbenzene

C11H17O3PS — CID 25834

IUPACdiethoxyphosphorylsulfanylmethylbenzene
SMILESCCOP(=O)(OCC)SCc1ccccc1
InChIInChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyXFMJUIKWKVJNDY-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.10
Rot. Bonds7

About diethoxyphosphorylsulfanylmethylbenzene

diethoxyphosphorylsulfanylmethylbenzene (PubChem CID 25834) has the molecular formula C11H17O3PS and a molecular weight of 260.30 g/mol. Its IUPAC name is diethoxyphosphorylsulfanylmethylbenzene.

Molecular Properties

Compound Namediethoxyphosphorylsulfanylmethylbenzene
PubChem CID25834
Molecular FormulaC11H17O3PS
Molecular Weight260.30 g/mol
Exact Mass260.06
IUPAC Namediethoxyphosphorylsulfanylmethylbenzene
SMILESCCOP(=O)(OCC)SCc1ccccc1
InChIInChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyXFMJUIKWKVJNDY-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxyphosphorylsulfanylmethylbenzene?
The IUPAC name of diethoxyphosphorylsulfanylmethylbenzene (CID 25834) is diethoxyphosphorylsulfanylmethylbenzene.
What is the SMILES notation for diethoxyphosphorylsulfanylmethylbenzene?
The canonical SMILES for diethoxyphosphorylsulfanylmethylbenzene is CCOP(=O)(OCC)SCc1ccccc1.
What is the InChIKey of diethoxyphosphorylsulfanylmethylbenzene?
The InChIKey is XFMJUIKWKVJNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of diethoxyphosphorylsulfanylmethylbenzene?
diethoxyphosphorylsulfanylmethylbenzene has a molecular weight of 260.30 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylsulfanylmethylbenzene is sourced from PubChem (CID 25834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).