Basic information
- CAS
625-00-3- Standard SMILES
C[N+](C)(C)CCS- InChIKey
VFUGTBZQGUVGEX-UHFFFAOYSA-O- Molecular formula
- C5H14NS+
- Average molar mass
- 120.24 g/mol
- Monoisotopic mass
- 120.08414687
Overview
A mercaptocholine used as a reagent for the determination of CHOLINESTERASES. It also serves as a highly selective nerve stain.
Names & identifiers
- Preferred name
- Thiocholine
- IUPAC
- trimethyl(2-sulfanylethyl)azanium
Names & synonyms
THIOCHOLINE625-00-3DTXSID50978088RefChem:189446DTXCID501330669Ethanaminium, 2-mercapto-N,N,N-trimethyl-trimethyl(2-sulfanylethyl)azanium2-(TRIMETHYLAMMONIUM)ETHYL THIOLCHEMBL136145VFUGTBZQGUVGEX-UHFFFAOYSA-ON,N,N-TrimethylcysteamineAC55E7DP9S
Show more names
SCHEMBL135464(2-mercaptoethyl)trimethylammoniumBDBM50055164AKOS0221221172-Mercapto-N,N,N-trimethylethanaminiumDB01803N,N,N-trimethyl-2-sulfanylethanaminiumPD008414
Database identifiers
- CAS
625-00-3- PubChem CID
- 37851
- DTXSID
DTXSID50978088- ChEMBL
CHEMBL136145、CHEMBL147699- UNII
- AC55E7DP9S
- Nikkaji
- J221.587J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 1
- Complexity
- 46.5
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Related reactions
2 records
Compound notes
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