[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene

C13H19O3PS — CID 57282900

IUPAC[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene
SMILESC=CCOP(=O)(OCCCC)Sc1ccccc1
InChIInChI=1S/C13H19O3PS/c1-3-5-12-16-17(14,15-11-4-2)18-13-9-7-6-8-10-13/h4,6-10H,2-3,5,11-12H2,1H3
InChIKeyZARGXEMKDAUDNN-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.91
Rot. Bonds9

About [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene

[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene (PubChem CID 57282900) has the molecular formula C13H19O3PS and a molecular weight of 286.33 g/mol. Its IUPAC name is [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene.

Molecular Properties

Compound Name[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene
PubChem CID57282900
Molecular FormulaC13H19O3PS
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene
SMILESC=CCOP(=O)(OCCCC)Sc1ccccc1
InChIInChI=1S/C13H19O3PS/c1-3-5-12-16-17(14,15-11-4-2)18-13-9-7-6-8-10-13/h4,6-10H,2-3,5,11-12H2,1H3
InChIKeyZARGXEMKDAUDNN-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutoxyphosphorylsulfanylbenzene
CID 12968047
[phenylmethoxy(phenylsulfanyl)phosphoryl]oxymethylbenzene
CID 90676738
[ethoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 67093206
zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide
CID 87462018
benzene;tributyl phosphate
CID 69440959
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
[butoxy(fluoro)phosphoryl]benzene
CID 23235617
2-dibutoxyphosphorylethynylbenzene
CID 10541814
bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
CID 159854943
biphenylene;bis(dibutyl hydrogen phosphate)
CID 87094154
[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc
CID 67861989
dibutyl (2-propan-2-ylphenyl) phosphate
CID 68581735

Frequently Asked Questions

What is the IUPAC name of [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene?
The IUPAC name of [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene (CID 57282900) is [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene.
What is the SMILES notation for [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene?
The canonical SMILES for [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene is C=CCOP(=O)(OCCCC)Sc1ccccc1.
What is the InChIKey of [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene?
The InChIKey is ZARGXEMKDAUDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3PS/c1-3-5-12-16-17(14,15-11-4-2)18-13-9-7-6-8-10-13/h4,6-10H,2-3,5,11-12H2,1H3.
What are the key properties of [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene?
[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene has a molecular weight of 286.33 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene is sourced from PubChem (CID 57282900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).