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Molecule
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
Identifiers
CAS Registry Number
20624-25-3
SMILES
CCN(CC)C(=S)S.O.O.O.[Na]
InChI Key
WZQWQJSRRKGGHT-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2
Names and Synonyms
- Sodium Diethyldithiocarbamate Trihydrate Synonym
- Carbamodithioic acid, N,N-diethyl-, sodium salt, hydrate (1:1:3) Synonym
- Carbamic acid, diethyldithio-, sodium salt, trihydrate Synonym
- Carbamodithioic acid, diethyl-, sodium salt, trihydrate Synonym
- Sodium N,N-diethyldithiocarbamate trihydrate Synonym
- Sodium diethyldithiocarbamate trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.32 g/mol | CAS Common Chemistry |
| 226.319 g/mol | RDKit | |
| 227.313 g/mol | chempirical lib | |
| 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 |
| 97.74 Ų | RDKit | |
| 88.0 Ų | chempirical lib | |
| LogP | -1.312 | RDKit |
| Molar Refractivity | 61.100400000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 226.054754684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 226.32 g/mol. Edit any field — others recompute live.
