diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate

C13H19O4PS — CID 71351687

IUPACdiethyl 1-phenylsulfanylprop-1-en-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(C)=CSc1ccccc1
InChIInChI=1S/C13H19O4PS/c1-4-15-18(14,16-5-2)17-12(3)11-19-13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3
InChIKeySYZJDKIVRKWDAC-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.84
Rot. Bonds8

About diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate

diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate (PubChem CID 71351687) has the molecular formula C13H19O4PS and a molecular weight of 302.33 g/mol. Its IUPAC name is diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate.

Molecular Properties

Compound Namediethyl 1-phenylsulfanylprop-1-en-2-yl phosphate
PubChem CID71351687
Molecular FormulaC13H19O4PS
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Namediethyl 1-phenylsulfanylprop-1-en-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(C)=CSc1ccccc1
InChIInChI=1S/C13H19O4PS/c1-4-15-18(14,16-5-2)17-12(3)11-19-13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3
InChIKeySYZJDKIVRKWDAC-UHFFFAOYSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 1-phenylsulfanylprop-1-en-2-yl 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

diethyl phenylsulfanyl phosphate
CID 141165956
diethyl 1-phenylprop-1-enyl phosphate
CID 71355749
S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate
CID 134932310
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene
CID 13310544
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
[ethoxy(phenylmethoxy)phosphoryl] prop-2-enoate
CID 174418871
[(E)-2-diethoxyphosphoryloxyprop-1-enyl] acetate
CID 23269188
[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
CID 171377893
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046

Frequently Asked Questions

What is the IUPAC name of diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate?
The IUPAC name of diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate (CID 71351687) is diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate.
What is the SMILES notation for diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate?
The canonical SMILES for diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate is CCOP(=O)(OCC)OC(C)=CSc1ccccc1.
What is the InChIKey of diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate?
The InChIKey is SYZJDKIVRKWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O4PS/c1-4-15-18(14,16-5-2)17-12(3)11-19-13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3.
What are the key properties of diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate?
diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate has a molecular weight of 302.33 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate is sourced from PubChem (CID 71351687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).