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Sodium Diethyldithiocarbamate Trihydrate
CAS: 20624-25-3 | C5H17NNaO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20624-25-3
Molecular Formula:
C5H17NNaO3S2
Molecular Mass:
226.32 g/mol
Names and Synonyms:
Sodium Diethyldithiocarbamate Trihydrate
Carbamodithioic acid, N,N-diethyl-, sodium salt, hydrate (1:1:3)
Carbamic acid, diethyldithio-, sodium salt, trihydrate
Carbamodithioic acid, diethyl-, sodium salt, trihydrate
Sodium N,N-diethyldithiocarbamate trihydrate
Sodium diethyldithiocarbamate trihydrate
Identifiers:
SMILES:
CCN(CC)C(=S)S.O.O.O.[Na]
InChI:
InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2
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 | 226.32 g/mol | CAS Common Chemistry |
| 226.319 g/mol | RDKit | |
| 226.054754684 g/mol | RDKit | |
| Canonical SMILES | [Na].S=C(S)N(CC)CC.O | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZQWQJSRRKGGHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium diethyldithiocarbamate trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.74000000000001 Ų | RDKit |
| LogP | -1.312 | RDKit |
| Molar Refractivity | 61.100400000000036 | RDKit |
