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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 Mass
- 141.67 g/mol
Identifiers
CAS Registry Number
13242-44-9
SMILES
CN(C)CCS.Cl
InChI Key
NRVFDGZJTPCULU-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H
Names and Synonyms
- 2-(Dimethylamino)Ethanethiol Hydrochloride Systematic Name
- Ethanethiol, 2-(dimethylamino)-, hydrochloride (1:1) Synonym
- Ethanethiol, 2-(dimethylamino)-, hydrochloride Synonym
- Captamine hydrochloride Synonym
- 2-(Dimethylamino)ethanethiol hydrochloride Synonym
- N-(2-Mercaptoethyl)dimethylamine hydrochloride Synonym
- N,N-Dimethylcysteamine hydrochloride Synonym
- 1-(Dimethylamino)-2-mercaptoethane hydrochloride Synonym
- (2-Mercaptoethyl)dimethylammonium chloride Synonym
- MEDA Synonym
- N,N-Dimethyl-2-aminoethanethiol hydrochloride Synonym
- 2-(N,N-Dimethylamino)ethanethiol hydrochloride Synonym
- 2-(Dimethylamino)ethyl mercaptan hydrochloride Synonym
- Thiofluor Synonym
- NSC 45463 Synonym
- 2-(Dimethylamino)ethane-1-thiol 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.SCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NRVFDGZJTPCULU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | 2-(Dimethylamino)ethanethiol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 0.8995999999999997 | RDKit |
| 0.8996 | RDKit | |
| Molar Refractivity | 39.65500000000001 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
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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 |
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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.
