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Molecule
Diethylammonium Diethyldithiocarbamate
CAS: 1518-58-7 · C9H22N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1518-58-7
- Molecular Formula
- C9H22N2S2
- Molecular Mass
- 222.42 g/mol
Identifiers
CAS Registry Number
1518-58-7
SMILES
CCN(CC)C(=S)S.CCNCC
InChI Key
NBGTWXBPCIHUQD-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NS2.C4H11N/c1-3-6(4-2)5(7)8;1-3-5-4-2/h3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3
Names and Synonyms
- Diethylammonium Diethyldithiocarbamate Synonym
- Carbamodithioic acid, N,N-diethyl-, compd. with N-ethylethanamine (1:1) Synonym
- Carbamic acid, diethyldithio-, compd. with diethylamine (1:1) Synonym
- Carbamodithioic acid, diethyl-, compd. with N-ethylethanamine (1:1) Synonym
- Carbamic acid, diethyldithio-, compd. with Et2NH Synonym
- Diethylamine, diethyldithiocarbamate Synonym
- Ethanamine, N-ethyl-, diethylcarbamodithioate Synonym
- Diethylammonium N,N-diethyldithiocarbamate Synonym
- Diethylammonium diethyldithiocarbamate Synonym
- Contramine Synonym
- N,N-Diethyldithiocarbamic acid diethylamine salt Synonym
- NSC 6248 Synonym
- Diethyldithiocarbamic acid diethylammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.42 g/mol | CAS Common Chemistry |
| 222.423 g/mol | RDKit | |
| 222.409 g/mol | chempirical lib | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | S=C(S)N(CC)CC.N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NS2.C4H11N/c1-3-6(4-2)5(7)8;1-3-5-4-2/h3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBGTWXBPCIHUQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | Diethylammonium diethyldithiocarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 2.1586999999999996 | RDKit |
| 2.1587 | RDKit | |
| Molar Refractivity | 68.72270000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 222.12244070399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 222.42 g/mol. Edit any field — others recompute live.
