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Methyl Trithion
CAS: 953-17-3 | C9H12ClO2PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
953-17-3
Molecular Formula:
C9H12ClO2PS3
Molecular Mass:
314.82 g/mol
Names and Synonyms:
Methyl Trithion
Phosphorodithioic acid, S-[[(4-chlorophenyl)thio]methyl] O,O-dimethyl ester
Phosphorodithioic acid, S-[[(p-chlorophenyl)thio]methyl] O,O-dimethyl ester
S-[[(p-Chlorophenyl)thio]methyl] O,O-dimethyl phosphorodithioate
Methyl trithion
Carbophenothion methyl
Methyl carbophenothion
Stauffer R 1492
Trithion-methyl
NSC 231692
Identifiers:
SMILES:
COP(=S)(OC)SCSc1ccc(Cl)cc1
InChI:
InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3
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 | 314.82 g/mol | CAS Common Chemistry |
| 314.821 g/mol | RDKit | |
| 313.942556934 g/mol | RDKit | |
| Canonical SMILES | S=P(OC)(OC)SCSC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUCCVXVYGFBXSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl trithion | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.640100000000003 | RDKit |
| Molar Refractivity | 78.07000000000004 | RDKit |
