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Formothion
CAS: 2540-82-1 | C6H12NO4PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2540-82-1
Molecular Formula:
C6H12NO4PS2
Molecular Mass:
257.27 g/mol
Names and Synonyms:
Formothion
Phosphorodithioic acid, S-[2-(formylmethylamino)-2-oxoethyl] O,O-dimethyl ester
Phosphorodithioic acid, O,O-dimethyl ester, S-ester with N-formyl-2-mercapto-N-methylacetamide
ENT 27257
CP 53926
O,O-Dimethyl dithiophosphorylacetic acid N-methyl-N-formylamide
O,O-Dimethyl S-(N-formyl-N-methylcarbamoylmethyl) phosphorodithioate
O,O-Dimethyl phosphorodithioate N-formyl-2-mercapto-N-methylacetamide S-ester
Formothion
S-(N-Formyl-N-methylcarbamoylmethyl) O,O-dimethyl phosphorodithioate
S 6900
Anthio
Anthio 25
Aflix
Toprose
Anthio 33
S 6900 (insecticide)
Identifiers:
SMILES:
COP(=S)(OC)SCC(=O)N(C)C=O
InChI:
InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
Key Properties
Melting Point
25-26 °C
CAS Common Chemistry
Density
1.36 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 | 257.27 g/mol | CAS Common Chemistry |
| 257.27299999999997 g/mol | RDKit | |
| 256.99453649400004 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Formothion | CAS Common Chemistry |
| Canonical SMILES | O=CN(C(=O)CSP(=S)(OC)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIKKULXCBHRFOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-26 °C | CAS Common Chemistry |
| Name | Formothion | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 0.8516999999999999 | RDKit |
| Molar Refractivity | 59.59500000000002 | RDKit |
