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2-Propanethiol, 1-Amino-2-Methyl-, Hydrochloride (1:1)
CAS: 32047-53-3 | C4H12ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32047-53-3
- Molecular Formula
- C4H12ClNS
- Molecular Mass
- 141.67 g/mol
Identifiers
CAS Registry Number
32047-53-3
SMILES
CC(C)(S)CN.Cl
InChI Key
YZCAFAKJYGDMSY-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NS.ClH/c1-4(2,6)3-5;/h6H,3,5H2,1-2H3;1H
Names and Synonyms
- 2-Propanethiol, 1-Amino-2-Methyl-, Hydrochloride (1:1) Systematic Name
- 2-Propanethiol, 1-amino-2-methyl-, hydrochloride (1:1) Synonym
- 2-Propanethiol, 1-amino-2-methyl-, hydrochloride Synonym
- 2-Methyl-3-aminopropane-2-thiol hydrochloride Synonym
- 1-Amino-2-methyl-2-propanethiol hydrochloride Synonym
- 2-Mercapto-2-methyl-1-propylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.67 g/mol | CAS Common Chemistry |
| 141.667 g/mol | RDKit | |
| 141.657 g/mol | chempirical lib | |
| Canonical SMILES | Cl.SC(C)(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NS.ClH/c1-4(2,6)3-5;/h6H,3,5H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YZCAFAKJYGDMSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 2-Propanethiol, 1-amino-2-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.0753 | RDKit |
| Molar Refractivity | 39.367399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.037898064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C4H12ClNS.
