Back to Search
Methidathion
CAS: 950-37-8 | C6H11N2O4PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
950-37-8
Molecular Formula:
C6H11N2O4PS3
Molecular Mass:
302.34 g/mol
Names and Synonyms:
Methidathion
Phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester
Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 4-(mercaptomethyl)-2-methoxy-Δ2-1,3,4-thiadiazolin-5-one
Geigy 13005
GS 13005
O,O-Dimethyl-S-(2-methoxy-Δ2-1,3,4-thiadiazolin-5-on-4-ylmethyl)dithiophosphate
O,O-Dimethyl-S-(2-methoxy-1,3,4-thiadiazol-5(4H)-onyl-4-methyl) dithiophosphate
O,O-Dimethylphosphorodithioate S-ester with 4-(mercaptomethyl)-2-methoxy-Δ2-1,3,4-thiadiazolin-5-one
Methidathion
Supracide
O,O-Dimethyl S-[2-methoxy-1,3,4-thiadiazol-5(4H)-on-4-ylmethyl] phosphorodithioate
O,O-Dimethyl-S-2-methyloxy-1,3,4-thiodiazol-5-(4H)-onyl-(4)-methyldithiophosphate
Ultracid
S-((2-Methoxy-5-oxo-Δ2-1,3,4-thiadiazolin-4-yl)methyl) O,O-dimethylphosphorodithioate
O,O-Dimethyl phosphorodithioate S-ester with 4-(mercaptomethyl)-2-methoxy-1,3,4-thiadizaolin-5-one
O,O-Dimethyl S-(5-methoxy-1,3,4-thiadiazole-2 (3H)-on-3-ylmethyl) dithiophosphate
O,O-Dimethyl-S-(5-methoxy-1,3,4-thiadiazol-2(3H)-on-3-ylmethyl)dithiophosphate
Geigy GS 13005
O,O-Dimethyl-S-[2-methoxy-1,3,4-thiadiazol-5(4H)-onylmethyl] dithiophosphate
Phosphorodithioic acid O,O′-dimethyl ester S-ester with 4-(mercaptomethyl)-2-methoxy-Δ2-1,3,4-thiadiazolin-5-one
Dithiophosphoric acid O,O′-dimethyl-S-[(2-methoxy-1,3,4-thiadiazol-5(4H)-on-4-yl)methyl] ester
Dithiophosphoric acid O,O′-dimethyl-S-[(5-methoxy-1,3,4-thiadiazol-2(3H)-on-3-yl)methyl] ester
O,O′-Dimethyl-S-[(2-methoxy-1,3,4-thiadiazole-5(4H)-one-4-yl)methyl]dithiophosphate
Supracid
Ultracid 40
DMTP
DMTP (insecticide)
Ultracid EC 40
Methidation
Suprathion
Shapulin
Identifiers:
SMILES:
COc1nn(CSP(=S)(OC)OC)c(=O)s1
InChI:
InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
Key Properties
Melting Point
39-40 °C
CAS Common Chemistry
Density
1.51 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 | 302.34 g/mol | CAS Common Chemistry |
| 302.339 g/mol | RDKit | |
| 301.96185646200007 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.51 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methidathion | CAS Common Chemistry |
| Canonical SMILES | O=C1SC(=NN1CSP(=S)(OC)OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEBQXILRKZHVCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-40 °C | CAS Common Chemistry |
| Name | Methidathion | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.580000000000005 Ų | RDKit |
| LogP | 1.5213999999999999 | RDKit |
| Molar Refractivity | 68.82000000000002 | RDKit |
