diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate

C9H19O4PS — CID 6444524

IUPACdiethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate
SMILESCCOP(=O)(O/C=C/CSCC)OCC
InChIInChI=1S/C9H19O4PS/c1-4-11-14(10,12-5-2)13-8-7-9-15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeyLOQVMEJRUBEBFD-BQYQJAHWSA-N
MW254.29 g/mol
LogP3.45
Rot. Bonds9

About diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate

diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate (PubChem CID 6444524) has the molecular formula C9H19O4PS and a molecular weight of 254.29 g/mol. Its IUPAC name is diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate
PubChem CID6444524
Molecular FormulaC9H19O4PS
Molecular Weight254.29 g/mol
Exact Mass254.07
IUPAC Namediethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate
SMILESCCOP(=O)(O/C=C/CSCC)OCC
InChIInChI=1S/C9H19O4PS/c1-4-11-14(10,12-5-2)13-8-7-9-15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeyLOQVMEJRUBEBFD-BQYQJAHWSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate 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

hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
triethyl phosphate;bis(trimethylsilane)
CID 175760856
bis(prop-2-enyl) carbonate;triethyl phosphate
CID 174813432
sulfur trioxide;triethyl phosphate
CID 86745268
tris[(E)-hex-1-enyl] phosphate
CID 141190497
4-ethylsulfanylbut-2-enal
CID 175388020
aluminum;triethyl phosphate;phosphate
CID 174993171
diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate
CID 54472647
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
tris[(E)-undec-1-enyl] phosphate
CID 88689408
1-[ethylsulfanyl(ethylsulfanylmethylsulfanyl)phosphoryl]oxyethane
CID 23337985
tris(tetradec-1-enyl) phosphate
CID 139967616

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate?
The IUPAC name of diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate (CID 6444524) is diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate?
The canonical SMILES for diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate is CCOP(=O)(O/C=C/CSCC)OCC.
What is the InChIKey of diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate?
The InChIKey is LOQVMEJRUBEBFD-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H19O4PS/c1-4-11-14(10,12-5-2)13-8-7-9-15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate?
diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate has a molecular weight of 254.29 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate is sourced from PubChem (CID 6444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).