Acetylthiocholine chloride

C7H16ClNOSCAS 6050-81-3197.72 g/mol

Open in Covalent MOL file
OSN+Cl−
Quaternary ammoniumSulfide

Properties

Molecular formula
C7H16ClNOS
Molar mass
197.72 g/mol
Exact mass
197.0641 Da
logP
-2.02Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P354+P338, P317

Identifiers

CAS number
6050-81-3
SMILES
CC(=O)SCC[N+](C)(C)C.[Cl-]
InChIKey
GZYVLKKMMDFCKR-UHFFFAOYSA-M
InChI
InChI=1S/C7H16NOS.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, chloride (1:1)
  • Ammonium, (2-mercaptoethyl)trimethyl-, chloride, acetate
  • Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, chloride
  • (2-Mercaptoethyl)trimethylammonium chloride, acetate
  • 2-(Acetylthio)-N,N,N-trimethylethanaminium chloride

Work with Acetylthiocholine chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetylthiocholine bromide25025-59-6Salt Acetylthiocholine iodide1866-15-5Salt

Similar compounds

S-Propyl thioacetate2307-10-048 % similar Acetylcholine chloride60-31-144 % similar Butyrylthiocholine iodide1866-16-642 % similar S-Ethyl thioacetate625-60-540 % similar Succinylcholine chloride71-27-239 % similar Methacryloyloxyethyltrimethylammonium chloride homopolymer26161-33-138 % similar (2-(Methacryloyloxy)ethyl)trimethylammonium chloride5039-78-138 % similar Carpronium chloride13254-33-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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