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Molecule
Phosphoramidothioic Acid, O,O-Dimethyl Ester
CAS: 17321-47-0 · C2H8NO2PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17321-47-0
- Molecular Formula
- C2H8NO2PS
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
17321-47-0
SMILES
COP(N)(=S)OC
InChI Key
NKYPKIVMIGIWOB-UHFFFAOYSA-N
InChI
InChI=1S/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7)
Names and Synonyms
- Phosphoramidothioic Acid, O,O-Dimethyl Ester Synonym
- Phosphoramidothioic acid, O,O-dimethyl ester Synonym
- O,O-Dimethyl phosphoramidothioate Synonym
- Amidate Synonym
- O,O-Dimethyl thiophosphoramide Synonym
- Amidate (pesticide) Synonym
- NSC 133028 Synonym
- [Amino(methoxy)phosphinothioyl]oxymethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.132 g/mol | RDKit | |
| 141.125 g/mol | chempirical lib | |
| Canonical SMILES | S=P(OC)(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NKYPKIVMIGIWOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphoramidothioic acid, O,O-dimethyl ester | 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 | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 0.46240000000000003 | RDKit |
| 0.4624 | RDKit | |
| Molar Refractivity | 32.490399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.001336126 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 141.13 g/mol. Edit any field — others recompute live.
