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Vamidothion
CAS: 2275-23-2 | C8H18NO4PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2275-23-2
Molecular Formula:
C8H18NO4PS2
Molecular Mass:
287.34 g/mol
Names and Synonyms:
Vamidothion
Phosphorothioic acid, O,O-dimethyl S-[2-[[1-methyl-2-(methylamino)-2-oxoethyl]thio]ethyl] ester
Phosphorothioic acid, O,O-dimethyl ester, S-ester with 2-[(2-mercaptoethyl)thio]-N-methylpropionamide
RP 9895
O,O-Dimethyl S-[2-(1-methylcarbamoylethylthio)ethyl] phosphorothioate
Dimethyl S-[2-(1-methylcarbamoylethylthio)ethyl] phosphorothiolate
Kilval
Vamidoate
Vamidothion
Bamidothion
Identifiers:
SMILES:
CN=C(O)C(C)SCCSP(=O)(OC)OC
InChI:
InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)
Key Properties
Melting Point
46-48 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.34 g/mol | CAS Common Chemistry |
| 287.34299999999996 g/mol | RDKit | |
| 287.041486686 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C(SCCSP(=O)(OC)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LESVOLZBIFDZGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | Vamidothion | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.828500000000001 | RDKit |
| Molar Refractivity | 71.99030000000003 | RDKit |
