Back to Search
2-Propanethiol, 1-Amino-2-Methyl-, Hydrochloride (1:1)
CAS: 32047-53-3 | C4H12ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32047-53-3
Molecular Formula:
C4H12ClNS
Molecular Weight:
141.667 g/mol
Names and Synonyms:
2-Propanethiol, 1-Amino-2-Methyl-, Hydrochloride (1:1)
2-Mercapto-2-methyl-1-propylamine hydrochloride
1-Amino-2-methyl-2-propanethiol hydrochloride
2-Methyl-3-aminopropane-2-thiol hydrochloride
2-Propanethiol, 1-amino-2-methyl-, hydrochloride
2-Propanethiol, 1-amino-2-methyl-, hydrochloride (1:1)
Identifiers:
SMILES:
CC(C)(S)CN.Cl
InChI:
InChI=1S/C4H11NS.ClH/c1-4(2,6)3-5;/h6H,3,5H2,1-2H3;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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.67 g/mol | Legacy Database |
| cas-canonical-smile | Cl.SC(C)(C)CN None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NS.ClH/c1-4(2,6)3-5;/h6H,3,5H2,1-2H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=YZCAFAKJYGDMSY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 202-203 °C None | Legacy Database |
| cas-name | 2-Propanethiol, 1-amino-2-methyl-, hydrochloride (1:1) None | Legacy Database |
| LogP | 1.0753 | RDKit |
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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.367399999999996 | RDKit |
