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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
Dimethoate
Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester
Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide
Phosphorodithioic acid, O,O-dimethyl S-(methylcarbamoylmethyl) ester
CL 12880
8014 Bis HC
Cygon
Cygon Insecticide
Dimethoate
O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorodithioate
Dimeton
Experimental Insecticide 12880
Fostion MM
Lurgo
S-Methylcarbamoylmethyl O,O-dimethyl phosphorodithioate
Perfekthion
Phosphamide
Rogor L
Rogor P
Roxion
BI 58
PEI 75
Rogor 40
Rogor
Fosfotox
Phosphamid
Fosfotox R 35
O,O-Dimethyl S-(N-methylcarbamoylmethyl) dithiophosphate
Rogor 20L
Daphene
ENT 24650
Fosfotox R
De-fend
American Cyanamid 12,880
Cygon 4E
FIP
Fosfatox R
Dimevur
Racusan
Sinoratox
Systemin
Sistemin
Cygon 2E
Tara 909
Aadimethoal
Tara
Perfekthion S
Cygon 400
Systemin (pesticide)
Dimate
Dimate (insecticide)
Tiomet
Laition
Chloromezyl
Dimezyl
Dimezyl 400EC
Ditimur 40
Danadim
Bi 58 Nowy 400EC
Bi 58 Nowy
Cerox
Dudu Ethoate
Super Ethoate
Agrithoate 40EC
Tafgor 40EC
TATA TAFGOR
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 |
