2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile

C13H18NO3PS — CID 13392532

IUPAC2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
SMILESCCCSP(=O)(OCC)OC(C#N)c1ccccc1
InChIInChI=1S/C13H18NO3PS/c1-3-10-19-18(15,16-4-2)17-13(11-14)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3
InChIKeyMYMPOESTUSJDAB-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.56
Rot. Bonds8

About 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile

2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile (PubChem CID 13392532) has the molecular formula C13H18NO3PS and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
PubChem CID13392532
Molecular FormulaC13H18NO3PS
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
SMILESCCCSP(=O)(OCC)OC(C#N)c1ccccc1
InChIInChI=1S/C13H18NO3PS/c1-3-10-19-18(15,16-4-2)17-13(11-14)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3
InChIKeyMYMPOESTUSJDAB-UHFFFAOYSA-N
XLogP4.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
CID 13392543
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
CID 56976557
[(R)-cyano(naphthalen-2-yl)methyl] diethyl phosphate
CID 71420194
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile
CID 13392552
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13272083
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246
(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
CID 21118678
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
CID 10545806
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile?
The IUPAC name of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile (CID 13392532) is 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile.
What is the SMILES notation for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile?
The canonical SMILES for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile is CCCSP(=O)(OCC)OC(C#N)c1ccccc1.
What is the InChIKey of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile?
The InChIKey is MYMPOESTUSJDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO3PS/c1-3-10-19-18(15,16-4-2)17-13(11-14)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile?
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile has a molecular weight of 299.33 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile is sourced from PubChem (CID 13392532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).