Acetylthiocholine iodide

C₇H₁₆INOSCAS 1866-15-5289.18 g/mol

Open in Covalent MOL file

Quaternary ammonium Sulfide

Properties

Molecular formula: C₇H₁₆INOS
Molar mass: 289.18 g/mol
Exact mass: 288.9997 Da
Melting point: 203–204 °C
logP: -2.02Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin97.9% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation95.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1866-15-5

SMILES

CC(=O)SCC[N+](C)(C)C.[I-]

InChIKey

NTBLZMAMTZXLBP-UHFFFAOYSA-M

InChI

InChI=1S/C7H16NOS.HI/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

9 names

Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, iodide (1:1)
Ammonium, (2-mercaptoethyl)trimethyl-, iodide, acetate
Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, iodide
(2-Mercaptoethyl)trimethylammonium iodide, acetate
Acetic acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium iodide
S-Acetylthiocholine iodide
Acetylthiocholine diiodide
[2-(Acetylthio)ethyl](trimethyl)ammonium iodide
[2-(Acetylsulfanyl)ethyl]trimethylazanium iodide

Work with Acetylthiocholine iodide

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 chloride6050-81-3Salt

Similar compounds

Butyrylthiocholine iodide1866-16-654 % similar S-Propyl thioacetate2307-10-048 % similar Acetylcholine iodide2260-50-644 % similar S-Ethyl thioacetate625-60-540 % similar Decamethylenebis(trimethylammonium) iodide1420-40-238 % similar Choline iodide17773-10-335 % similar Butyrylcholine iodide2494-56-635 % similar 3-(Acetylthio)-2-methylpropanoic acid33325-40-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook