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Phosphoramidothioic Acid, O,O-Dimethyl Ester
CAS: 17321-47-0 | C2H8NO2PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17321-47-0
Molecular Formula:
C2H8NO2PS
Molecular Weight:
141.132 g/mol
Names and Synonyms:
Phosphoramidothioic Acid, O,O-Dimethyl Ester
Phosphoramidothioic acid, O,O-dimethyl ester
O,O-Dimethyl phosphoramidothioate
Amidate
O,O-Dimethyl thiophosphoramide
Amidate (pesticide)
NSC 133028
[Amino(methoxy)phosphinothioyl]oxymethane
Identifiers:
SMILES:
COP(N)(=S)OC
InChI:
InChI=1S/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.001336126 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.46240000000000003 | RDKit |
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | S=P(OC)(OC)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NKYPKIVMIGIWOB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Phosphoramidothioic acid, O,O-dimethyl ester None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.490399999999994 | RDKit |
