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2-(Diethylamino)Ethanethiol
CAS: 100-38-9 | C6H15NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-38-9
Molecular Formula:
C6H15NS
Molecular Mass:
133.26 g/mol
Names and Synonyms:
2-(Diethylamino)Ethanethiol
Ethanethiol, 2-(diethylamino)-
2-(Diethylamino)ethanethiol
Diethylcysteamine
Diethyl(2-mercaptoethyl)amine
2-(Diethylamino)ethyl mercaptan
N,N-Diethylcysteamine
2-(N,N-Diethylamino)ethanethiol
(2-Mercaptoethyl)diethylamine
NSC 49193
2-(Diethylamino)ethane-1-thiol
Identifiers:
SMILES:
CCN(CC)CCS
InChI:
InChI=1S/C6H15NS/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
Key Properties
Boiling Point
74 °C @ Press: 32 Torr
CAS Common Chemistry
Density
0.88 g/cm³
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 | 133.26 g/mol | CAS Common Chemistry |
| 133.26000000000002 g/mol | RDKit | |
| 133.09252048 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8751 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 74 °C @ Press: 32 Torr | CAS Common Chemistry |
| Canonical SMILES | SCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NS/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBDSNEVSFQMCTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Diethylamino)ethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.258 | RDKit |
| Molar Refractivity | 41.64100000000001 | RDKit |
