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Molecule
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
Identifiers
CAS Registry Number
1113-02-6
SMILES
CN=C(O)CSP(=O)(OC)OC
InChI Key
PZXOQEXFMJCDPG-UHFFFAOYSA-N
InChI
InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
Names and Synonyms
- Omethoate Common Name
- Phosphorothioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester Synonym
- Phosphorothioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide Synonym
- Phosphorothioic acid, O,O-dimethyl S-(methylcarbamoylmethyl) ester Synonym
- Dimethoate O-analog Synonym
- Dimethoate oxygen analog Synonym
- Dimethoxon Synonym
- O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate Synonym
- PO-Dimethoate Synonym
- Bayer 45432 Synonym
- Folimat Synonym
- BAY 45432 Synonym
- Omethoate Synonym
- Dimethoate PO isologue Synonym
- Folimat 4E Synonym
- Dimethoate oxon Synonym
- Spraymate L 1700 Synonym
- Le-mat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.20 g/mol | CAS Common Chemistry |
| 213.19499999999996 g/mol | RDKit | |
| 213.195 g/mol | RDKit | |
| 213.188 g/mol | chempirical lib | |
| 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 |
| 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 |
| 1.7068 | RDKit | |
| Molar Refractivity | 50.07030000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 213.022465494 g/mol | RDKit |
| Boiling Point | 150-152 °C @ 0.1-0.2 Torr | CAS Common Chemistry |
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 = 213.20 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
