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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
Names and Synonyms:
Thiometon
Ekatin
Thiometon
M 81
Phosphorodithioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester
Ethanethiol, 2-(ethylthio)-, S-ester with O,O-dimethyl phosphorodithioate
Ekatin aerosol
S-[2-(Ethylthio)ethyl] O,O-dimethyl phosphorodithioate
Intrathion
Intration
O,O-Dimethyl S-(2-ethylthioethyl) dithiophosphate
Veltin
M 81 (pharmaceutical)
Dithiometon
Identifiers:
SMILES:
CCSCCSP(=S)(OC)OC
InChI:
InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
Key Properties
Boiling Point
110 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.21 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 | 246.36 g/mol | CAS Common Chemistry |
| 246.35899999999998 g/mol | RDKit | |
| 245.99717935 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.209 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C @ Press: 0.1 Torr | 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 |
| Molar Refractivity | 63.76000000000004 | RDKit |
