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Molecule
Ethanaminium, 2-(Acetylthio)-N,N,N-Trimethyl-, Bromide (1:1)
CAS: 25025-59-6 · C7H16BrNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25025-59-6
- Molecular Formula
- C7H16BrNOS
- Molecular Mass
- 242.18 g/mol
Identifiers
CAS Registry Number
25025-59-6
SMILES
CC(=O)SCC[N+](C)(C)C.[Br-]
InChI Key
HQAPREJURVMGMB-UHFFFAOYSA-M
InChI
InChI=1S/C7H16NOS.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Ethanaminium, 2-(Acetylthio)-N,N,N-Trimethyl-, Bromide (1:1) Systematic Name
- Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, (2-mercaptoethyl)trimethyl-, bromide, acetate Synonym
- Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, bromide Synonym
- (2-Mercaptoethyl)trimethylammonium bromide, acetate Synonym
- Acetic acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium bromide Synonym
- Acetylthiocholine bromide Synonym
- 2-(Acetylthio)-N,N,N-trimethylethanaminium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.18 g/mol | CAS Common Chemistry |
| 242.182 g/mol | RDKit | |
| 242.175 g/mol | chempirical lib | |
| Canonical SMILES | [Br-].O=C(SCC[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NOS.BrH/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=HQAPREJURVMGMB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 227 °C @ Solvent: Ligroine, Ethanol | CAS Common Chemistry |
| Name | Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, bromide (1:1) | 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 | 241.013597232 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 = 242.18 g/mol. Edit any field — others recompute live.
