[2-(butanoylsulfanyl)ethyl]trimethylazanium

• ChemBase ID: 3861
• Molecular Formular: C9H20NOS+
• Molecular Mass: 190.3262
• Monoisotopic Mass: 190.12656027
• SMILES: CCCC(=O)SCC[N+](C)(C)C
• Canonical SMILES: CCCC(=O)SCC[N+](C)(C)C
• InChI: InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
• InChIKey: AWBGQVBMGBZGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoylsulfanyl)ethyl]trimethylazanium
• IUPAC Traditional name: butyrylthiocholine
• Synonyms: Butyrylthiocholine

Database IDs

• PubChem SID: 46508351; 160967298
• PubChem CID: 20689

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5810952
• LogD (pH = 7.4): -2.5810952
• Log P: -2.5810952
• Molar Refractivity: 67.0723 cm^3
• Polarizability: 21.945974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.35
• LOG S: -4.57
• Solubility (Water): 6.06e-03 g/l

DETAILS

DrugBank - DB04250

• Drug Groups: experimental
• Description: A sulfur-containing analog of butyrylcholine which is hydrolyzed by butyrylcholinesterase to butyrate and thiocholine. It is used as a reagent in the determination of butyrylcholinesterase activity. [PubChem]