2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile

C13H19N2O3PS — CID 13392552

IUPAC2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile
SMILESCCCSP(=O)(OCC)OC(C)(C#N)c1ccccn1
InChIInChI=1S/C13H19N2O3PS/c1-4-10-20-19(16,17-5-2)18-13(3,11-14)12-8-6-7-9-15-12/h6-9H,4-5,10H2,1-3H3
InChIKeyJGYQXYCMQVDTSZ-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.12
Rot. Bonds8

About 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile

2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile (PubChem CID 13392552) has the molecular formula C13H19N2O3PS and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile
PubChem CID13392552
Molecular FormulaC13H19N2O3PS
Molecular Weight314.35 g/mol
Exact Mass314.09
IUPAC Name2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile
SMILESCCCSP(=O)(OCC)OC(C)(C#N)c1ccccn1
InChIInChI=1S/C13H19N2O3PS/c1-4-10-20-19(16,17-5-2)18-13(3,11-14)12-8-6-7-9-15-12/h6-9H,4-5,10H2,1-3H3
InChIKeyJGYQXYCMQVDTSZ-UHFFFAOYSA-N
XLogP4.12
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile (CID 13392552) is 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile is CCCSP(=O)(OCC)OC(C)(C#N)c1ccccn1.
What is the InChIKey of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile?
The InChIKey is JGYQXYCMQVDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O3PS/c1-4-10-20-19(16,17-5-2)18-13(3,11-14)12-8-6-7-9-15-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile?
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile has a molecular weight of 314.35 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 13392552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).