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2-(Dimethylamino)Ethanethiol Hydrochloride
CAS: 13242-44-9 | C4H12ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13242-44-9
Molecular Formula:
C4H12ClNS
Molecular Weight:
141.667 g/mol
Names and Synonyms:
2-(Dimethylamino)Ethanethiol Hydrochloride
2-(Dimethylamino)ethane-1-thiol hydrochloride
NSC 45463
Thiofluor
2-(Dimethylamino)ethyl mercaptan hydrochloride
2-(N,N-Dimethylamino)ethanethiol hydrochloride
N,N-Dimethyl-2-aminoethanethiol hydrochloride
MEDA
(2-Mercaptoethyl)dimethylammonium chloride
1-(Dimethylamino)-2-mercaptoethane hydrochloride
N,N-Dimethylcysteamine hydrochloride
N-(2-Mercaptoethyl)dimethylamine hydrochloride
2-(Dimethylamino)ethanethiol hydrochloride
Captamine hydrochloride
Ethanethiol, 2-(dimethylamino)-, hydrochloride
Ethanethiol, 2-(dimethylamino)-, hydrochloride (1:1)
Identifiers:
SMILES:
CN(C)CCS.Cl
InChI:
InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.667 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.037898064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8995999999999997 | RDKit |
| molecular_mass | 141.67 g/mol | Legacy Database |
| cas-canonical-smile | Cl.SCCN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=NRVFDGZJTPCULU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 158-160 °C None | Legacy Database |
| cas-name | 2-(Dimethylamino)ethanethiol hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.65500000000001 | RDKit |
