diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide

C23H31FINO2S — CID 10839964

IUPACdiethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide
SMILESCCSC(C(=O)OCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1F.[I-]
InChIInChI=1S/C23H31FNO2S.HI/c1-5-25(4,6-2)17-18-27-22(26)23(28-7-3,19-13-9-8-10-14-19)20-15-11-12-16-21(20)24;/h8-16H,5-7,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyPMIKMWCWRHLGEH-UHFFFAOYSA-M
MW531.48 g/mol
LogP1.86
Rot. Bonds10

About diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide

diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide (PubChem CID 10839964) has the molecular formula C23H31FINO2S and a molecular weight of 531.48 g/mol. Its IUPAC name is diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide.

Molecular Properties

Compound Namediethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide
PubChem CID10839964
Molecular FormulaC23H31FINO2S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC Namediethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide
SMILESCCSC(C(=O)OCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1F.[I-]
InChIInChI=1S/C23H31FNO2S.HI/c1-5-25(4,6-2)17-18-27-22(26)23(28-7-3,19-13-9-8-10-14-19)20-15-11-12-16-21(20)24;/h8-16H,5-7,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyPMIKMWCWRHLGEH-UHFFFAOYSA-M
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-2,2-diphenylacetate
CID 22173973
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
2-(diethylamino)ethyl 2-hydroxy-2-(2-methylsulfanylphenyl)-2-phenylacetate
CID 117067116
1-(2-fluorophenyl)-3-(2-methoxyethylamino)-1-phenylpropan-1-ol
CID 70336048
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
pentane;2,3,3,3-tetrafluoro-2-(2-fluorophenyl)propanoic acid
CID 175181509

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide?
The IUPAC name of diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide (CID 10839964) is diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide.
What is the SMILES notation for diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide?
The canonical SMILES for diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide is CCSC(C(=O)OCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1F.[I-].
What is the InChIKey of diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide?
The InChIKey is PMIKMWCWRHLGEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31FNO2S.HI/c1-5-25(4,6-2)17-18-27-22(26)23(28-7-3,19-13-9-8-10-14-19)20-15-11-12-16-21(20)24;/h8-16H,5-7,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide?
diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide has a molecular weight of 531.48 g/mol, XLogP of 1.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-ethylsulfanyl-2-(2-fluorophenyl)-2-phenylacetyl]oxyethyl]-methylazanium iodide is sourced from PubChem (CID 10839964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).