S-Butyrylthiocholine iodide - ≥98% , CAS No.1866-16-6

CAS: 1866-16-6 Cat. No.: B100871 Molecular Weight: 317.23 Beilstein Registry Number: 3729509 EC Number: 217-475-7 PubChem CID: 74630

GRADE & PURITY ≥98%

Synonyms

B-9595 | Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1) | Ethanaminium,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide | 2-(Butyrylthio)-N,N,N-trimethylethan-1-aminium iodide | Ammonium, iodide, butyrate | B-9600 | .alpha.,.alpha.-Diphenylg

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

S-Butyrylthiocholine Iodide is a chromogenic substrate for AChE(cholinesterases) and BChE(cholinesterases). Cleavage is measured colorimetrically at 405 nm.
A chromogenic substrate for cholinesterases.

Specifications

Synonyms

B-9595 | Ethanaminium, N, N, N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1) | Ethanaminium, N, N-trimethyl-2-[(1-oxobutyl)thio]-, iodide | 2-(Butyrylthio)-N, N, N-trimethylethan-1-aminium iodide | Ammonium, iodide, butyrate | B-9600 | .alpha., .alpha.-Diphenylg

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(=O)SCC[N+](C)(C)C.[I-]
• IUPAC Name: 2-butanoylsulfanylethyl(trimethyl)azanium;iodide
• InChIKey: WEQAAFZDJROSBF-UHFFFAOYSA-M
• INCHI: 1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC(=O)SCC[N+](C)(C)C.[I-]
• WGK Germany: 3
• PubChem CID: 74630
• Molecular Weight: 317.23
• Beilstein: 3729509
• Reaxy-Rn: 3729509

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl thioesters
• Alternative Parents: Tetraalkylammonium salts Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl thioester - Quaternary ammonium salt - Tetraalkylammonium salt - Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Sulfenyl compound - Amine - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (50 mg/ml).
• Sensitivity: Light & Moisture Sensitive
• Melt Point(°C): 172-176°C
• Molecular Weight: 317.230 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 317.031 Da
• Monoisotopic Mass: 317.031 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Shuanghong Dong, Jucheng Xia, Fang Wang, Lili Yang, Siqi Xing, Jiyu Du, Tingting Zhang, Zeng Li.  (2023)  Discovery of novel deoxyvasicinone derivatives with benzenesulfonamide substituents as multifunctional agents against Alzheimer's disease.  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:38052155] [10.1016/j.ejmech.2023.116013]

2. haozhi Wang, Jinyu Lai, Xiaohui Xu, Wei Yu, Xinghua Wang.  (2023)  Combination of gold nanoclusters and silicon quantum dots for ratiometric fluorometry: One system, two mechanisms.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:38198882] [10.1016/j.jpba.2023.115940]

3. Xin Lu, Yijun Liu, Nan Qin, Chenxi Du, Yanyu Hu, Yao Chen, Haopeng Sun.  (2022)  Discovery of Tryptophan-tetrahydroisoquinoline Derivatives as Multifunctional Agents for Treatment of Alzheimer's Disease.  CHINESE JOURNAL OF CHEMISTRY,  40  (15): (1821-1830).  [PMID:] [10.1002/cjoc.202200096]

4. Mingfei Wu, Jie Ma, Lijun Ji, Min Wang, Jianfei Han, Zeng Li.  (2019)  Design, synthesis, and biological evaluation of rutacecarpine derivatives as multitarget-directed ligands for the treatment of Alzheimer's disease.  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:31136894] [10.1016/j.ejmech.2019.05.055]

5. Shuai Qin, Yujia Ren, Xuxin Yan, Juan Wang, Hai Yang, Xuemei Zhuang, Rong Wang, Shaojun Dong, Daoqing Fan.  (2025)  Multimodal Biosensors with Flexible-Concentration Adaptability Based on Single-Component Nanozymes for Highly Accurate BChE Analysis and Concatenated Logic Circuit-Programmed Inhibitor Screening.  ANALYTICAL CHEMISTRY,      [PMID:41457628] [10.1021/acs.analchem.5c07159]