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Molecule
Ammonium Diethyl Dithiophosphate
CAS: 1068-22-0 · C4H14NO2PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1068-22-0
- Molecular Formula
- C4H14NO2PS2
- Molecular Mass
- 203.27 g/mol
Identifiers
CAS Registry Number
1068-22-0
SMILES
CCOP(=S)(S)OCC.N
InChI Key
HFRHTRKMBOQLLL-UHFFFAOYSA-N
InChI
InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3
Names and Synonyms
- Ammonium Diethyl Dithiophosphate Common Name
- Phosphorodithioic acid, O,O-diethyl ester, ammonium salt (1:1) Synonym
- Phosphorodithioic acid, O,O-diethyl ester, ammonium salt Synonym
- Ammonium ethyl phosphorodithioate Synonym
- Ammonium O,O′-diethyldithiophosphate Synonym
- Ammonium O,O-diethyl dithiophosphate Synonym
- S-Ammonium O,O′-diethyl phosphorodithioate Synonym
- Ammonium O,O-diethyl phosphorodithioate Synonym
- O,O-Diethyl ammonium phosphorodithioate Synonym
- NF 133 Synonym
- Ammonium diethyldithiophosphate Synonym
- Ammonium di-O-ethyl dithiophosphate Synonym
- O,O-Diethylphosphorodithioic acid ammonium salt Synonym
- Ammonium O,O-diethyl phosphorodithioate(1-) Synonym
- Ethyl ammonium phosphorodithioate, (EtO)2(NH4S)PS Synonym
- Kejunlin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.27 g/mol | CAS Common Chemistry |
| 203.269 g/mol | RDKit | |
| 203.255 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_diethyl_dithiophosphate | CAS Common Chemistry |
| Canonical SMILES | S=P(S)(OCC)OCC.N | CAS Common Chemistry |
| InChI | InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRHTRKMBOQLLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ammonium diethyldithiophosphate | CAS Common Chemistry |
| Ammonium diethyl dithiophosphate | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.46 Ų | RDKit |
| LogP | 2.3756999999999997 | RDKit |
| 2.3757 | RDKit | |
| Molar Refractivity | 51.54510000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 203.02035731799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 203.27 g/mol. Edit any field — others recompute live.
