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Molecule
Methyl Trithion
CAS: 953-17-3 · C9H12ClO2PS3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 953-17-3
- Molecular Formula
- C9H12ClO2PS3
- Molecular Mass
- 314.82 g/mol
Identifiers
CAS Registry Number
953-17-3
SMILES
COP(=S)(OC)SCSc1ccc(Cl)cc1
InChI Key
OUCCVXVYGFBXSV-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Trithion Common Name
- Phosphorodithioic acid, S-[[(4-chlorophenyl)thio]methyl] O,O-dimethyl ester Synonym
- Phosphorodithioic acid, S-[[(p-chlorophenyl)thio]methyl] O,O-dimethyl ester Synonym
- S-[[(p-Chlorophenyl)thio]methyl] O,O-dimethyl phosphorodithioate Synonym
- Methyl trithion Synonym
- Carbophenothion methyl Synonym
- Methyl carbophenothion Synonym
- Stauffer R 1492 Synonym
- Trithion-methyl Synonym
- NSC 231692 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.82 g/mol | CAS Common Chemistry |
| 314.821 g/mol | RDKit | |
| 316.69 g/mol | chempirical lib | |
| 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 |
| 4.6401 | RDKit | |
| Molar Refractivity | 78.07000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 313.942556934 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 314.82 g/mol. Edit any field — others recompute live.
