diethoxyphosphoryl(113C)methylsulfanylbenzene

C11H17O3PS — CID 87229060

IUPACdiethoxyphosphoryl(113C)methylsulfanylbenzene
SMILESCCOP(=O)([13CH2]Sc1ccccc1)OCC
InChIInChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/i10+1
InChIKeyFBUXEPJJFVDUFE-DETAZLGJSA-N
MW261.29 g/mol
LogP4.00
Rot. Bonds7

About diethoxyphosphoryl(113C)methylsulfanylbenzene

diethoxyphosphoryl(113C)methylsulfanylbenzene (PubChem CID 87229060) has the molecular formula C11H17O3PS and a molecular weight of 261.29 g/mol. Its IUPAC name is diethoxyphosphoryl(113C)methylsulfanylbenzene.

Molecular Properties

Compound Namediethoxyphosphoryl(113C)methylsulfanylbenzene
PubChem CID87229060
Molecular FormulaC11H17O3PS
Molecular Weight261.29 g/mol
Exact Mass261.07
IUPAC Namediethoxyphosphoryl(113C)methylsulfanylbenzene
SMILESCCOP(=O)([13CH2]Sc1ccccc1)OCC
InChIInChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/i10+1
InChIKeyFBUXEPJJFVDUFE-DETAZLGJSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethoxyphosphoryl(113C)methylsulfanylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl(113C)methylsulfanylbenzene?
The IUPAC name of diethoxyphosphoryl(113C)methylsulfanylbenzene (CID 87229060) is diethoxyphosphoryl(113C)methylsulfanylbenzene.
What is the SMILES notation for diethoxyphosphoryl(113C)methylsulfanylbenzene?
The canonical SMILES for diethoxyphosphoryl(113C)methylsulfanylbenzene is CCOP(=O)([13CH2]Sc1ccccc1)OCC.
What is the InChIKey of diethoxyphosphoryl(113C)methylsulfanylbenzene?
The InChIKey is FBUXEPJJFVDUFE-DETAZLGJSA-N. The full InChI is InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/i10+1.
What are the key properties of diethoxyphosphoryl(113C)methylsulfanylbenzene?
diethoxyphosphoryl(113C)methylsulfanylbenzene has a molecular weight of 261.29 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl(113C)methylsulfanylbenzene is sourced from PubChem (CID 87229060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).