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Omethoate
CAS: 1113-02-6 | C5H12NO4PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1113-02-6
Molecular Formula:
C5H12NO4PS
Molecular Mass:
213.20 g/mol
Names and Synonyms:
Omethoate
Phosphorothioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester
Phosphorothioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide
Phosphorothioic acid, O,O-dimethyl S-(methylcarbamoylmethyl) ester
Dimethoate O-analog
Dimethoate oxygen analog
Dimethoxon
O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate
PO-Dimethoate
Bayer 45432
Folimat
BAY 45432
Omethoate
Dimethoate PO isologue
Folimat 4E
Dimethoate oxon
Spraymate L 1700
Le-mat
Identifiers:
SMILES:
CN=C(O)CSP(=O)(OC)OC
InChI:
InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
Key Properties
Boiling Point
150-152 °C @ Press: 0.1-0.2 Torr
CAS Common Chemistry
Melting Point
-28 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 213.20 g/mol | CAS Common Chemistry |
| 213.19499999999996 g/mol | RDKit | |
| 213.022465494 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Omethoate | CAS Common Chemistry |
| Boiling Point | 150-152 °C @ Press: 0.1-0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)CSP(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PZXOQEXFMJCDPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -28 °C | CAS Common Chemistry |
| Name | Omethoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 1.7067999999999999 | RDKit |
| Molar Refractivity | 50.07030000000002 | RDKit |
