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Butyrylthiocholine Iodide
CAS: 1866-16-6 | C9H20INOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1866-16-6
Molecular Formula:
C9H20INOS
Molecular Mass:
317.24 g/mol
Names and Synonyms:
Butyrylthiocholine Iodide
Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1)
Ammonium, (2-mercaptoethyl)trimethyl-, iodide, butyrate
Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide
(2-Mercaptoethyl)trimethylammonium iodide, butyrate
Butyric acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium iodide
Butyrylthiocholine iodide
S-Butyrylthiocholine iodide
2-(Butyrylthio)-N,N,N-trimethylethanaminium iodide
Identifiers:
SMILES:
CCCC(=O)SCC[N+](C)(C)C.[I-]
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
Key Properties
Melting Point
173 °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 | 317.24 g/mol | CAS Common Chemistry |
| 317.236 g/mol | RDKit | |
| 317.03103326 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.27240000000005 | RDKit |
