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Molecule
Demeton-O-Methyl
CAS: 867-27-6 · C6H15O3PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 867-27-6
- Molecular Formula
- C6H15O3PS2
- Molecular Mass
- 230.29 g/mol
Identifiers
CAS Registry Number
867-27-6
SMILES
CCSCCOP(=S)(OC)OC
InChI Key
ZVZQKNVMDKSGGF-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O3PS2/c1-4-12-6-5-9-10(11,7-2)8-3/h4-6H2,1-3H3
Names and Synonyms
- Demeton-O-Methyl Common Name
- Phosphorothioic acid, O-[2-(ethylthio)ethyl] O,O-dimethyl ester Synonym
- Phosphorothioic acid, O-[2-(ethylthio)ethyl] O,O-di-Me ester Synonym
- O,O-Dimethyl O-2-(ethylthio)ethyl phosphorothioate Synonym
- O-[2-(Ethylthio)ethyl] O,O-dimethyl phosphorothioate Synonym
- O-[2-(Ethylthio)ethyl] O,O-dimethyl thiophosphate Synonym
- Demeton-O-methyl Synonym
- Methyl-O-demeton Synonym
- O,O-Dimethyl O-[2-(ethylthio)ethyl] thiophosphate Synonym
- 2-Ethylsulfanylethoxy-dimethoxy-sulfanylidene-λ5-phosphane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.29 g/mol | CAS Common Chemistry |
| 230.291 g/mol | RDKit | |
| 230.277 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S=P(OC)(OC)OCCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15O3PS2/c1-4-12-6-5-9-10(11,7-2)8-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVZQKNVMDKSGGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Demeton-O-methyl | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.2734000000000005 | RDKit |
| 2.2734 | RDKit | |
| Molar Refractivity | 57.25400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.02002296999999 g/mol | RDKit |
| Boiling Point | 93 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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MW = 230.29 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
