diethoxyphosphorylmethylsulfanylmethylbenzene

C12H19O3PS — CID 12536437

IUPACdiethoxyphosphorylmethylsulfanylmethylbenzene
SMILESCCOP(=O)(CSCc1ccccc1)OCC
InChIInChI=1S/C12H19O3PS/c1-3-14-16(13,15-4-2)11-17-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyRRLCDGNSLSJGSE-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.14
Rot. Bonds8

About diethoxyphosphorylmethylsulfanylmethylbenzene

diethoxyphosphorylmethylsulfanylmethylbenzene (PubChem CID 12536437) has the molecular formula C12H19O3PS and a molecular weight of 274.32 g/mol. Its IUPAC name is diethoxyphosphorylmethylsulfanylmethylbenzene.

Molecular Properties

Compound Namediethoxyphosphorylmethylsulfanylmethylbenzene
PubChem CID12536437
Molecular FormulaC12H19O3PS
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Namediethoxyphosphorylmethylsulfanylmethylbenzene
SMILESCCOP(=O)(CSCc1ccccc1)OCC
InChIInChI=1S/C12H19O3PS/c1-3-14-16(13,15-4-2)11-17-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyRRLCDGNSLSJGSE-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.14
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 diethoxyphosphorylmethylsulfanylmethylbenzene?
The IUPAC name of diethoxyphosphorylmethylsulfanylmethylbenzene (CID 12536437) is diethoxyphosphorylmethylsulfanylmethylbenzene.
What is the SMILES notation for diethoxyphosphorylmethylsulfanylmethylbenzene?
The canonical SMILES for diethoxyphosphorylmethylsulfanylmethylbenzene is CCOP(=O)(CSCc1ccccc1)OCC.
What is the InChIKey of diethoxyphosphorylmethylsulfanylmethylbenzene?
The InChIKey is RRLCDGNSLSJGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3PS/c1-3-14-16(13,15-4-2)11-17-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of diethoxyphosphorylmethylsulfanylmethylbenzene?
diethoxyphosphorylmethylsulfanylmethylbenzene has a molecular weight of 274.32 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylmethylsulfanylmethylbenzene is sourced from PubChem (CID 12536437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).