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Molecule
Thiometon
CAS: 640-15-3 · C6H15O2PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 640-15-3
- Molecular Formula
- C6H15O2PS3
- Molecular Mass
- 246.36 g/mol
Identifiers
CAS Registry Number
640-15-3
SMILES
CCSCCSP(=S)(OC)OC
InChI Key
OPASCBHCTNRLRM-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
Names and Synonyms
- Thiometon Common Name
- Ekatin Synonym
- Thiometon Synonym
- M 81 Synonym
- Phosphorodithioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester Synonym
- Ethanethiol, 2-(ethylthio)-, S-ester with O,O-dimethyl phosphorodithioate Synonym
- Ekatin aerosol Synonym
- S-[2-(Ethylthio)ethyl] O,O-dimethyl phosphorodithioate Synonym
- Intrathion Synonym
- Intration Synonym
- O,O-Dimethyl S-(2-ethylthioethyl) dithiophosphate Synonym
- Veltin Synonym
- M 81 (pharmaceutical) Synonym
- Dithiometon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.36 g/mol | CAS Common Chemistry |
| 246.35899999999998 g/mol | RDKit | |
| 246.359 g/mol | RDKit | |
| 246.338 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.209 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=P(OC)(OC)SCCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPASCBHCTNRLRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Thiometon | 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 | 18.46 Ų | RDKit |
| LogP | 2.990000000000001 | RDKit |
| 2.99 | RDKit | |
| Molar Refractivity | 63.76000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 245.99717935 g/mol | RDKit |
| Boiling Point | 110 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 246.36 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
