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Molecule
Dimethyl Dithiophosphoric Acid
CAS: 756-80-9 · C2H7O2PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 756-80-9
- Molecular Formula
- C2H7O2PS2
- Molecular Mass
- 158.18 g/mol
Identifiers
CAS Registry Number
756-80-9
SMILES
COP(=S)(S)OC
InChI Key
CZGGKXNYNPJFAX-UHFFFAOYSA-N
InChI
InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)
Names and Synonyms
- Dimethyl Dithiophosphoric Acid Common Name
- Phosphorodithioic acid, O,O-dimethyl ester Synonym
- Methyl phosphorodithioate Synonym
- O,O-Dimethyl dithiophosphate Synonym
- O,O-Dimethyl phosphorodithioic acid Synonym
- O,O-Dimethyl hydrogen dithiophosphate Synonym
- O,O-Dimethyl dithiophosphoric acid Synonym
- O,O-Dimethyl phosphorodithioate Synonym
- O,O′-Dimethyl hydrogen dithiophosphate Synonym
- O,O′-Dimethyl dithiophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.184 g/mol | RDKit | |
| 158.17 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2888 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_dithiophosphoric_acid | CAS Common Chemistry |
| Canonical SMILES | S=P(S)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=CZGGKXNYNPJFAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O,O-Dimethyl phosphorodithioate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.4335 | RDKit |
| Molar Refractivity | 37.28900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.962508094 g/mol | RDKit |
| Boiling Point | 62-63 °C @ 4.5 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 158.18 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
