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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.

External Resources

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

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