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Demeton-O
CAS: 298-03-3 | C8H19O3PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-03-3
Molecular Formula:
C8H19O3PS2
Molecular Mass:
258.34 g/mol
Names and Synonyms:
Demeton-O
Phosphorothioic acid, O,O-diethyl O-[2-(ethylthio)ethyl] ester
Phosphorothioic acid, O,O-diethyl ester O-[2-(ethylthio)ethyl] ester
Demeton-O
O,O-Diethyl O-[2-(ethylthio)ethyl] phosphorothionate
Demetonthione
NSC 8928
Identifiers:
SMILES:
CCOP(=S)(OCC)OCCSCC
InChI:
InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3
Key Properties
Boiling Point
134 °C @ Press: 2 Torr
CAS Common Chemistry
Density
1.12 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 | 258.34 g/mol | CAS Common Chemistry |
| 258.3449999999999 g/mol | RDKit | |
| 258.051323098 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.119 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Boiling Point | 134 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)OCCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGLIBALSRMUQDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Demeton-O | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.053600000000001 | RDKit |
| Molar Refractivity | 66.48800000000004 | RDKit |
