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Acetylthiocholine Chloride
CAS: 6050-81-3 | C7H16ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6050-81-3
Molecular Formula:
C7H16ClNOS
Molecular Mass:
197.73 g/mol
Names and Synonyms:
Acetylthiocholine Chloride
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
Acetylthiocholine chloride
2-(Acetylthio)-N,N,N-trimethylethanaminium chloride
Identifiers:
SMILES:
CC(=O)SCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C7H16NOS.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
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 | 197.73 g/mol | CAS Common Chemistry |
| 197.731 g/mol | RDKit | |
| 197.064112812 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(SCC[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NOS.ClH/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=GZYVLKKMMDFCKR-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Acetylthiocholine chloride | 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 |
