2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile

C13H17ClNO3PS — CID 56976557

IUPAC2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
SMILESCCCSP(=O)(OCC)OC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClNO3PS/c1-3-9-20-19(16,17-4-2)18-13(10-15)11-5-7-12(14)8-6-11/h5-8,13H,3-4,9H2,1-2H3
InChIKeyCTKSXVDTWGQKFC-UHFFFAOYSA-N
MW333.78 g/mol
LogP5.21
Rot. Bonds8

About 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile

2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile (PubChem CID 56976557) has the molecular formula C13H17ClNO3PS and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
PubChem CID56976557
Molecular FormulaC13H17ClNO3PS
Molecular Weight333.78 g/mol
Exact Mass333.04
IUPAC Name2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
SMILESCCCSP(=O)(OCC)OC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClNO3PS/c1-3-9-20-19(16,17-4-2)18-13(10-15)11-5-7-12(14)8-6-11/h5-8,13H,3-4,9H2,1-2H3
InChIKeyCTKSXVDTWGQKFC-UHFFFAOYSA-N
XLogP5.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.78
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile (CID 56976557) is 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile is CCCSP(=O)(OCC)OC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile?
The InChIKey is CTKSXVDTWGQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClNO3PS/c1-3-9-20-19(16,17-4-2)18-13(10-15)11-5-7-12(14)8-6-11/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile?
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile has a molecular weight of 333.78 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile is sourced from PubChem (CID 56976557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).