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Acetylthiocholine Iodide
CAS: 1866-15-5 | C7H16INOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1866-15-5
Molecular Formula:
C7H16INOS
Molecular Mass:
289.18 g/mol
Names and Synonyms:
Acetylthiocholine Iodide
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
Acetylthiocholine iodide
S-Acetylthiocholine iodide
Acetylthiocholine diiodide
[2-(Acetylthio)ethyl](trimethyl)ammonium iodide
[2-(Acetylsulfanyl)ethyl]trimethylazanium iodide
Identifiers:
SMILES:
CC(=O)SCC[N+](C)(C)C.[I-]
InChI:
InChI=1S/C7H16NOS.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
203-204 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.18 g/mol | CAS Common Chemistry |
| 289.182 g/mol | RDKit | |
| 288.999733132 g/mol | RDKit | |
| Canonical SMILES | [I-].O=C(SCC[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NOS.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTBLZMAMTZXLBP-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | Acetylthiocholine iodide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | -2.0236999999999963 | RDKit |
| Molar Refractivity | 46.038400000000024 | RDKit |
