[2-(acetylsulfanyl)ethyl]trimethylazanium bromide

• ChemBase ID: 84914
• Molecular Formular: C7H16BrNOS
• Molecular Mass: 242.17704
• Monoisotopic Mass: 241.01359714
• SMILES: S(C(=O)C)CC[N+](C)(C)C.[Br-]
• Canonical SMILES: CC(=O)SCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C7H16NOS.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: HQAPREJURVMGMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetylsulfanyl)ethyl]trimethylazanium bromide
• IUPAC Traditional name: [2-(acetylsulfanyl)ethyl]trimethylazanium bromide
• Synonyms: S-Acetylthiocholine bromide; [2-(Acetylthio)ethyl]trimethylammonium bromide; Acetylthiocholine bromide; (2-Mercaptoethyl)trimethylammonium bromide acetate; ACETYLTHIOCHOLINE BROMIDE

Database IDs

• CAS Number: 25025-59-6
• EC Number: 246-570-6
• MDL Number: MFCD00011818
• PubChem SID: 162072030
• PubChem CID: 90691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.7261996
• LogD (pH = 7.4): -3.7261996
• Log P: -3.7261996
• Molar Refractivity: 57.8444 cm^3
• Polarizability: 18.261805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-223°C

Safety Information

• Storage Warning: Irritant/Hygroscopic/Keep Cold
• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02150248

Crystalline
Cholinesterase substrate

Sigma Aldrich - A3257

Biochem/physiol Actions
Acetylcholinesterase substrate and nicotinic acetylcholine receptor agonist.