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Molecule
Acetylthiocholine Chloride
CAS: 6050-81-3 · C7H16ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6050-81-3
- Molecular Formula
- C7H16ClNOS
- Molecular Mass
- 197.73 g/mol
Identifiers
CAS Registry Number
6050-81-3
SMILES
CC(=O)SCC[N+](C)(C)C.[Cl-]
InChI Key
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
Names and Synonyms
- Acetylthiocholine Chloride Synonym
- Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, (2-mercaptoethyl)trimethyl-, chloride, acetate Synonym
- Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, chloride Synonym
- (2-Mercaptoethyl)trimethylammonium chloride, acetate Synonym
- Acetylthiocholine chloride Synonym
- 2-(Acetylthio)-N,N,N-trimethylethanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.73 g/mol | CAS Common Chemistry |
| 197.731 g/mol | RDKit | |
| 197.721 g/mol | chempirical lib | |
| 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 |
| -2.0237 | RDKit | |
| Molar Refractivity | 46.038400000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 197.064112812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 197.73 g/mol. Edit any field — others recompute live.
