2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide

C9H20BrNO2S — CID 175344541

IUPAC2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide
SMILESCCCC(=O)SOCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO2S.BrH/c1-5-6-9(11)13-12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyYXPMSUGFGRLSBN-UHFFFAOYSA-M
MW286.24 g/mol
LogP-1.31
Rot. Bonds6

About 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide

2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide (PubChem CID 175344541) has the molecular formula C9H20BrNO2S and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide
PubChem CID175344541
Molecular FormulaC9H20BrNO2S
Molecular Weight286.24 g/mol
Exact Mass285.04
IUPAC Name2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide
SMILESCCCC(=O)SOCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO2S.BrH/c1-5-6-9(11)13-12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyYXPMSUGFGRLSBN-UHFFFAOYSA-M
XLogP-1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-butanoyloxyethyl-butyl-ethyl-propylazanium;2-butanoyloxyethyl-ethyl-dipropylazanium;butyl-ethyl-(2-pentanoyloxyethyl)-propylazanium;ethyl-(2-pentanoyloxyethyl)-dipropylazanium;triethyl(2-pentanoyloxyethyl)azanium;trimethyl(2-pentanoyloxyethyl)azanium
CID 164959500
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378
trimethyl(2-tetradecoxycarbonyloxyethyl)azanium
CID 86345276
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
trimethyl-[2-(2-methylbutan-2-ylsulfanylcarbonyloxy)ethyl]azanium
CID 10539946
2-(3-carboxypropoxy)ethyl-trimethylazanium
CID 175598253
2-diethylphosphorylsulfanyloxyethyl(trimethyl)azanium
CID 175432865

Frequently Asked Questions

What is the IUPAC name of 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide?
The IUPAC name of 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide (CID 175344541) is 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide.
What is the SMILES notation for 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide?
The canonical SMILES for 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide is CCCC(=O)SOCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide?
The InChIKey is YXPMSUGFGRLSBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2S.BrH/c1-5-6-9(11)13-12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide?
2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide has a molecular weight of 286.24 g/mol, XLogP of -1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoylsulfanyloxyethyl(trimethyl)azanium bromide is sourced from PubChem (CID 175344541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).