ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide

C21H22BrPS — CID 88831412

IUPACethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide
SMILESCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1SC.[Br-]
InChIInChI=1S/C21H22PS.BrH/c1-3-22(18-12-6-4-7-13-18,19-14-8-5-9-15-19)20-16-10-11-17-21(20)23-2;/h4-17H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJVAAQFRFSOZGKO-UHFFFAOYSA-M
MW417.35 g/mol
LogP1.73
Rot. Bonds5

About ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide

ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide (PubChem CID 88831412) has the molecular formula C21H22BrPS and a molecular weight of 417.35 g/mol. Its IUPAC name is ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide.

Molecular Properties

Compound Nameethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide
PubChem CID88831412
Molecular FormulaC21H22BrPS
Molecular Weight417.35 g/mol
Exact Mass416.04
IUPAC Nameethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide
SMILESCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1SC.[Br-]
InChIInChI=1S/C21H22PS.BrH/c1-3-22(18-12-6-4-7-13-18,19-14-8-5-9-15-19)20-16-10-11-17-21(20)23-2;/h4-17H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJVAAQFRFSOZGKO-UHFFFAOYSA-M
XLogP1.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(ethyl(triphenyl)phosphanium);phosphite
CID 157236342
ethyl(triphenyl)phosphanium;hexahydrofluoride
CID 174986237
bromoethane;ethyl(triphenyl)phosphanium;bromide
CID 174716559
CID 172998208
CID 172998208
azane;ethyl(triphenyl)phosphanium;iodide;hydroiodide
CID 174751810
ethyl(triphenyl)phosphanium;phosphane;iodide;hydroiodide
CID 174900337
ethyl(triphenyl)phosphanium hexafluorophosphate
CID 22677091
ethyl(triphenyl)phosphanium;trifluorocopper(1-)
CID 19429065
diiodonickel;ethyl(triphenyl)phosphanium
CID 160550890
ethyl-(3-fluorophenyl)-diphenylphosphanium
CID 174725265
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide?
The IUPAC name of ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide (CID 88831412) is ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide.
What is the SMILES notation for ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide?
The canonical SMILES for ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide is CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1SC.[Br-].
What is the InChIKey of ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide?
The InChIKey is JVAAQFRFSOZGKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22PS.BrH/c1-3-22(18-12-6-4-7-13-18,19-14-8-5-9-15-19)20-16-10-11-17-21(20)23-2;/h4-17H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide?
ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide has a molecular weight of 417.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-methylsulfanylphenyl)-diphenylphosphanium bromide is sourced from PubChem (CID 88831412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).