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

C14H20NO3PS — CID 13392543

IUPAC2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
SMILESCCCCSP(=O)(OCC)OC(C#N)c1ccccc1
InChIInChI=1S/C14H20NO3PS/c1-3-5-11-20-19(16,17-4-2)18-14(12-15)13-9-7-6-8-10-13/h6-10,14H,3-5,11H2,1-2H3
InChIKeyDYQCYXFVJOIEJT-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.95
Rot. Bonds9

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

2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile (PubChem CID 13392543) has the molecular formula C14H20NO3PS and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
PubChem CID13392543
Molecular FormulaC14H20NO3PS
Molecular Weight313.36 g/mol
Exact Mass313.09
IUPAC Name2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
SMILESCCCCSP(=O)(OCC)OC(C#N)c1ccccc1
InChIInChI=1S/C14H20NO3PS/c1-3-5-11-20-19(16,17-4-2)18-14(12-15)13-9-7-6-8-10-13/h6-10,14H,3-5,11H2,1-2H3
InChIKeyDYQCYXFVJOIEJT-UHFFFAOYSA-N
XLogP4.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
CID 56976557
[(R)-cyano(naphthalen-2-yl)methyl] diethyl phosphate
CID 71420194
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246
(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
CID 21118678
[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene
CID 134988887
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide
CID 18378445
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-pyridin-2-ylpropanenitrile
CID 13392552
2-phenyl-2-trimethylsilylperoxyacetonitrile
CID 87211766
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
CID 10545806

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile?
The IUPAC name of 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile (CID 13392543) is 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile.
What is the SMILES notation for 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile?
The canonical SMILES for 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile is CCCCSP(=O)(OCC)OC(C#N)c1ccccc1.
What is the InChIKey of 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile?
The InChIKey is DYQCYXFVJOIEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO3PS/c1-3-5-11-20-19(16,17-4-2)18-14(12-15)13-9-7-6-8-10-13/h6-10,14H,3-5,11H2,1-2H3.
What are the key properties of 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile?
2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile has a molecular weight of 313.36 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile is sourced from PubChem (CID 13392543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).