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Systoate
CAS: 60-51-5 | C5H12NO3PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-51-5
Molecular Formula:
C5H12NO3PS2
Molecular Weight:
229.26299999999998 g/mol
Names and Synonyms:
Systoate
Synonym
Dimethoate
Synonym
Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester
Synonym
Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide
Synonym
Phosphorodithioic acid, O,O-dimethyl S-(methylcarbamoylmethyl) ester
Synonym
CL 12880
Synonym
8014 Bis HC
Synonym
Cygon
Synonym
Cygon Insecticide
Synonym
Dimethoate
Synonym
O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorodithioate
Synonym
Dimeton
Synonym
Experimental Insecticide 12880
Synonym
Fostion MM
Synonym
Lurgo
Synonym
S-Methylcarbamoylmethyl O,O-dimethyl phosphorodithioate
Synonym
Perfekthion
Synonym
Phosphamide
Synonym
Rogor L
Synonym
Rogor P
Synonym
Roxion
Synonym
BI 58
Synonym
PEI 75
Synonym
Rogor 40
Synonym
Rogor
Synonym
Fosfotox
Synonym
Phosphamid
Synonym
Fosfotox R 35
Synonym
O,O-Dimethyl S-(N-methylcarbamoylmethyl) dithiophosphate
Synonym
Rogor 20L
Synonym
Daphene
Synonym
ENT 24650
Synonym
Fosfotox R
Synonym
De-fend
Synonym
American Cyanamid 12,880
Synonym
Cygon 4E
Synonym
FIP
Synonym
Fosfatox R
Synonym
Dimevur
Synonym
Racusan
Synonym
Sinoratox
Synonym
Systemin
Synonym
Sistemin
Synonym
Cygon 2E
Synonym
Tara 909
Synonym
Aadimethoal
Synonym
Tara
Synonym
Perfekthion S
Synonym
Cygon 400
Synonym
Systemin (pesticide)
Synonym
Dimate
Synonym
Dimate (insecticide)
Synonym
Tiomet
Synonym
Laition
Synonym
Chloromezyl
Synonym
Dimezyl
Synonym
Dimezyl 400EC
Synonym
Ditimur 40
Synonym
Danadim
Synonym
Bi 58 Nowy 400EC
Synonym
Bi 58 Nowy
Synonym
Cerox
Synonym
Dudu Ethoate
Synonym
Super Ethoate
Synonym
Agrithoate 40EC
Synonym
Tafgor 40EC
Synonym
TATA TAFGOR
Synonym
Identifiers:
SMILES:
CN=C(O)CSP(=S)(OC)OC
InChI:
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 229.26 g/mol | Legacy Database |
| density | 1.28 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dimethoate None | Legacy Database |
| cas-boiling-point | 107 °C @ Press: 0.05 Torr None | Legacy Database |
| cas-canonical-smile | O=C(NC)CSP(=S)(OC)OC None | Legacy Database |
| cas-density | 1.277 g/cm3 @ Temp: 65 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 49 °C None | Legacy Database |
| cas-name | Dimethoate None | Legacy Database |
| wikipedia-name | Dimethoate None | Legacy Database |
| LogP | 1.8232 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 229.26299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 228.99962187399998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 12 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 51.05000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 56.748800000000024 | RDKit |