(E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile

C11H14NO3PS — CID 5467565

IUPAC(E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cccs1
InChIInChI=1S/C11H14NO3PS/c1-3-14-16(13,15-4-2)10(9-12)8-11-6-5-7-17-11/h5-8H,3-4H2,1-2H3/b10-8+
InChIKeyQSVFXFMDGBBFRQ-CSKARUKUSA-N
MW271.28 g/mol
LogP3.88
Rot. Bonds6

About (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile

(E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 5467565) has the molecular formula C11H14NO3PS and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile
PubChem CID5467565
Molecular FormulaC11H14NO3PS
Molecular Weight271.28 g/mol
Exact Mass271.04
IUPAC Name(E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cccs1
InChIInChI=1S/C11H14NO3PS/c1-3-14-16(13,15-4-2)10(9-12)8-11-6-5-7-17-11/h5-8H,3-4H2,1-2H3/b10-8+
InChIKeyQSVFXFMDGBBFRQ-CSKARUKUSA-N
XLogP3.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile (CID 5467565) is (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1cccs1.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is QSVFXFMDGBBFRQ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H14NO3PS/c1-3-14-16(13,15-4-2)10(9-12)8-11-6-5-7-17-11/h5-8H,3-4H2,1-2H3/b10-8+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 271.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 5467565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).