2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol

C14H21O4PS — CID 59991485

IUPAC2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol
SMILESCCOP(=O)(/C=C/CCSc1ccccc1O)OCC
InChIInChI=1S/C14H21O4PS/c1-3-17-19(16,18-4-2)11-7-8-12-20-14-10-6-5-9-13(14)15/h5-7,9-11,15H,3-4,8,12H2,1-2H3/b11-7+
InChIKeyYCWXAONBIQAETE-YRNVUSSQSA-N
MW316.36 g/mol
LogP4.65
Rot. Bonds9

About 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol

2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol (PubChem CID 59991485) has the molecular formula C14H21O4PS and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol.

Molecular Properties

Compound Name2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol
PubChem CID59991485
Molecular FormulaC14H21O4PS
Molecular Weight316.36 g/mol
Exact Mass316.09
IUPAC Name2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol
SMILESCCOP(=O)(/C=C/CCSc1ccccc1O)OCC
InChIInChI=1S/C14H21O4PS/c1-3-17-19(16,18-4-2)11-7-8-12-20-14-10-6-5-9-13(14)15/h5-7,9-11,15H,3-4,8,12H2,1-2H3/b11-7+
InChIKeyYCWXAONBIQAETE-YRNVUSSQSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol?
The IUPAC name of 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol (CID 59991485) is 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol.
What is the SMILES notation for 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol?
The canonical SMILES for 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol is CCOP(=O)(/C=C/CCSc1ccccc1O)OCC.
What is the InChIKey of 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol?
The InChIKey is YCWXAONBIQAETE-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H21O4PS/c1-3-17-19(16,18-4-2)11-7-8-12-20-14-10-6-5-9-13(14)15/h5-7,9-11,15H,3-4,8,12H2,1-2H3/b11-7+.
What are the key properties of 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol?
2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol has a molecular weight of 316.36 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-diethoxyphosphorylbut-3-enyl]sulfanylphenol is sourced from PubChem (CID 59991485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).