2-hydroperoxyethyl(trimethyl)azanium;sulfane

C5H16NO2S+ — CID 174916235

IUPAC2-hydroperoxyethyl(trimethyl)azanium;sulfane
SMILESC[N+](C)(C)CCOO.S
InChIInChI=1S/C5H13NO2.H2S/c1-6(2,3)4-5-8-7;/h4-5H2,1-3H3;1H2/p+1
InChIKeyNUKQIYVBWYAGTH-UHFFFAOYSA-O
MW154.25 g/mol
LogP0.29
Rot. Bonds3

About 2-hydroperoxyethyl(trimethyl)azanium;sulfane

2-hydroperoxyethyl(trimethyl)azanium;sulfane (PubChem CID 174916235) has the molecular formula C5H16NO2S+ and a molecular weight of 154.25 g/mol. Its IUPAC name is 2-hydroperoxyethyl(trimethyl)azanium;sulfane.

Molecular Properties

Compound Name2-hydroperoxyethyl(trimethyl)azanium;sulfane
PubChem CID174916235
Molecular FormulaC5H16NO2S+
Molecular Weight154.25 g/mol
Exact Mass154.09
IUPAC Name2-hydroperoxyethyl(trimethyl)azanium;sulfane
SMILESC[N+](C)(C)CCOO.S
InChIInChI=1S/C5H13NO2.H2S/c1-6(2,3)4-5-8-7;/h4-5H2,1-3H3;1H2/p+1
InChIKeyNUKQIYVBWYAGTH-UHFFFAOYSA-O
XLogP0.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl(trimethyl)azanium chloride
CID 23352174
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethyl]azanium;hydrochloride
CID 174841287
2-(2-hydroxyethylperoxy)ethyl-trimethylazanium chloride
CID 166692262
2-aminooxyethyl(trimethyl)azanium iodide
CID 70673690
2-[bis[2-(trimethylazaniumyl)ethoxy]boranyloxy]ethyl-trimethylazanium
CID 57049862
hydroperoxymethyl(trimethyl)azanium
CID 90475763
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-[hydroxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 19977615
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxyethyl(trimethyl)azanium;sulfane?
The IUPAC name of 2-hydroperoxyethyl(trimethyl)azanium;sulfane (CID 174916235) is 2-hydroperoxyethyl(trimethyl)azanium;sulfane.
What is the SMILES notation for 2-hydroperoxyethyl(trimethyl)azanium;sulfane?
The canonical SMILES for 2-hydroperoxyethyl(trimethyl)azanium;sulfane is C[N+](C)(C)CCOO.S.
What is the InChIKey of 2-hydroperoxyethyl(trimethyl)azanium;sulfane?
The InChIKey is NUKQIYVBWYAGTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13NO2.H2S/c1-6(2,3)4-5-8-7;/h4-5H2,1-3H3;1H2/p+1.
What are the key properties of 2-hydroperoxyethyl(trimethyl)azanium;sulfane?
2-hydroperoxyethyl(trimethyl)azanium;sulfane has a molecular weight of 154.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxyethyl(trimethyl)azanium;sulfane is sourced from PubChem (CID 174916235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).