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Molecule
2-(Diethylamino)Ethanethiol
CAS: 100-38-9 · C6H15NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-38-9
- Molecular Formula
- C6H15NS
- Molecular Mass
- 133.26 g/mol
Identifiers
CAS Registry Number
100-38-9
SMILES
CCN(CC)CCS
InChI Key
YBDSNEVSFQMCTL-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NS/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
Names and Synonyms
- 2-(Diethylamino)Ethanethiol Systematic Name
- Ethanethiol, 2-(diethylamino)- Synonym
- 2-(Diethylamino)ethanethiol Synonym
- Diethylcysteamine Synonym
- Diethyl(2-mercaptoethyl)amine Synonym
- 2-(Diethylamino)ethyl mercaptan Synonym
- N,N-Diethylcysteamine Synonym
- 2-(N,N-Diethylamino)ethanethiol Synonym
- (2-Mercaptoethyl)diethylamine Synonym
- NSC 49193 Synonym
- 2-(Diethylamino)ethane-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.26 g/mol | CAS Common Chemistry |
| 133.26000000000002 g/mol | RDKit | |
| 133.253 g/mol | chempirical lib | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8751 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 133.09252048 g/mol | RDKit |
| Boiling Point | 74 °C @ 32 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 133.26 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
