Methyl trithion

C₉H₁₂ClO₂PS₃CAS 953-17-3314.80 g/mol

Open in Covalent MOL file

Aryl halide Sulfide

Properties

Molecular formula: C₉H₁₂ClO₂PS₃
Molar mass: 314.80 g/mol
Exact mass: 313.9426 Da
Water solubility: 1.6 mg/L
logP: 4.64Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 015-132-00-4), via PubChem.

Precautionary statements

P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P391, P405, P501

Identifiers

CAS number

953-17-3

SMILES

COP(=S)(OC)SCSc1ccc(Cl)cc1

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

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
Carbophenothion methyl
Methyl carbophenothion
Stauffer R 1492
Trithion-methyl
NSC 231692

Work with Methyl trithion

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Carbophenothion786-19-669 % similar Anilofos64249-01-047 % similar Chlorbenside103-17-339 % similar 1-[(4-Chlorophenyl)thio]-2-propanone25784-83-237 % similar Phosmet732-11-637 % similar (4-Chlorophenylthio)acetonitrile18527-19-037 % similar Thiometon640-15-336 % similar 1-Chloro-4-(methylthio)benzene123-09-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook