4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile

C15H14NO2PS — CID 25669

IUPAC4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile
SMILESCCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3
InChIKeyLRNJHZNPJSPMGK-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.61
Rot. Bonds5

About 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile

4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile (PubChem CID 25669) has the molecular formula C15H14NO2PS and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile
PubChem CID25669
Molecular FormulaC15H14NO2PS
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile
SMILESCCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3
InChIKeyLRNJHZNPJSPMGK-UHFFFAOYSA-N
XLogP3.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.61
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 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile?
The IUPAC name of 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile (CID 25669) is 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile.
What is the SMILES notation for 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile?
The canonical SMILES for 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile is CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile?
The InChIKey is LRNJHZNPJSPMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3.
What are the key properties of 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile?
4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile has a molecular weight of 303.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile is sourced from PubChem (CID 25669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).