2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile

C16H24NO6PS — CID 57075306

IUPAC2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile
SMILESCCCSP(=O)(OCC)OC(C#N)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C16H24NO6PS/c1-6-8-25-24(18,22-7-2)23-15(11-17)16-13(20-4)9-12(19-3)10-14(16)21-5/h9-10,15H,6-8H2,1-5H3
InChIKeyJBQUQXQAJCEJFY-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.58
Rot. Bonds11

About 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile

2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile (PubChem CID 57075306) has the molecular formula C16H24NO6PS and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile
PubChem CID57075306
Molecular FormulaC16H24NO6PS
Molecular Weight389.41 g/mol
Exact Mass389.11
IUPAC Name2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile
SMILESCCCSP(=O)(OCC)OC(C#N)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C16H24NO6PS/c1-6-8-25-24(18,22-7-2)23-15(11-17)16-13(20-4)9-12(19-3)10-14(16)21-5/h9-10,15H,6-8H2,1-5H3
InChIKeyJBQUQXQAJCEJFY-UHFFFAOYSA-N
XLogP4.58
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4,6-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile (CID 57075306) is 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile is CCCSP(=O)(OCC)OC(C#N)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile?
The InChIKey is JBQUQXQAJCEJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO6PS/c1-6-8-25-24(18,22-7-2)23-15(11-17)16-13(20-4)9-12(19-3)10-14(16)21-5/h9-10,15H,6-8H2,1-5H3.
What are the key properties of 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile?
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile has a molecular weight of 389.41 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,4,6-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 57075306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).