trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium

C8H18NO2S+ — CID 168758094

IUPACtrimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)CCS
InChIInChI=1S/C8H17NO2S/c1-9(2,3)5-6-11-8(10)4-7-12/h4-7H2,1-3H3/p+1
InChIKeyUIOQPMJRUGEAEL-UHFFFAOYSA-O
MW192.30 g/mol
LogP0.56
Rot. Bonds5

About trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium

trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium (PubChem CID 168758094) has the molecular formula C8H18NO2S+ and a molecular weight of 192.30 g/mol. Its IUPAC name is trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
PubChem CID168758094
Molecular FormulaC8H18NO2S+
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Nametrimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)CCS
InChIInChI=1S/C8H17NO2S/c1-9(2,3)5-6-11-8(10)4-7-12/h4-7H2,1-3H3/p+1
InChIKeyUIOQPMJRUGEAEL-UHFFFAOYSA-O
XLogP0.56
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
CID 90374821
2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
CID 89422124
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium (CID 168758094) is trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium is C[N+](C)(C)CCOC(=O)CCS.
What is the InChIKey of trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium?
The InChIKey is UIOQPMJRUGEAEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2S/c1-9(2,3)5-6-11-8(10)4-7-12/h4-7H2,1-3H3/p+1.
What are the key properties of trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium?
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium has a molecular weight of 192.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium is sourced from PubChem (CID 168758094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).