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Molecule
Butyrylthiocholine Iodide
CAS: 1866-16-6 · C9H20INOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1866-16-6
- Molecular Formula
- C9H20INOS
- Molecular Mass
- 317.24 g/mol
Identifiers
CAS Registry Number
1866-16-6
SMILES
CCCC(=O)SCC[N+](C)(C)C.[I-]
InChI Key
WEQAAFZDJROSBF-UHFFFAOYSA-M
InChI
InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Butyrylthiocholine Iodide Common Name
- Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1) Synonym
- Ammonium, (2-mercaptoethyl)trimethyl-, iodide, butyrate Synonym
- Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide Synonym
- (2-Mercaptoethyl)trimethylammonium iodide, butyrate Synonym
- Butyric acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium iodide Synonym
- Butyrylthiocholine iodide Synonym
- S-Butyrylthiocholine iodide Synonym
- 2-(Butyrylthio)-N,N,N-trimethylethanaminium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.24 g/mol | CAS Common Chemistry |
| 317.236 g/mol | RDKit | |
| 317.229 g/mol | chempirical lib | |
| Canonical SMILES | [I-].O=C(SCC[N+](C)(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WEQAAFZDJROSBF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | Butyrylthiocholine iodide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | -1.2434999999999972 | RDKit |
| -1.2435 | RDKit | |
| Molar Refractivity | 55.27240000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 317.03103326 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 317.24 g/mol. Edit any field — others recompute live.
