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(Diethylamino)Ethanethiol Hydrochloride
CAS: 1942-52-5 | C6H16ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1942-52-5
Molecular Formula:
C6H16ClNS
Molecular Mass:
169.72 g/mol
Names and Synonyms:
(Diethylamino)Ethanethiol Hydrochloride
Ethanethiol, 2-(diethylamino)-, hydrochloride (1:1)
Ethanethiol, 2-(diethylamino)-, hydrochloride
(Diethylamino)ethanethiol hydrochloride
N,N-Diethyl-β-mercaptoethylamine hydrochloride
N-(2-Mercaptoethyl)diethylamine hydrochloride
2-(Diethylamino)ethanethiol hydrochloride
2-(Diethylamino)ethylmercaptan hydrochloride
Identifiers:
SMILES:
CCN(CC)CCS.Cl
InChI:
InChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H
Key Properties
Melting Point
172-173 °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 | 169.72 g/mol | CAS Common Chemistry |
| 169.72100000000003 g/mol | RDKit | |
| 169.069198192 g/mol | RDKit | |
| Canonical SMILES | Cl.SCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QAXLTZBBDSDRPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | (Diethylamino)ethanethiol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.6798000000000002 | RDKit |
| Molar Refractivity | 48.88900000000004 | RDKit |
