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Molecule

Methidathion

CAS: 950-37-8 · C6H11N2O4PS3

2D Structure

3D Structure

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Basic Information

CAS Registry Number
950-37-8
Molecular Formula
C6H11N2O4PS3
Molecular Mass
302.34 g/mol

Identifiers

CAS Registry Number

950-37-8

SMILES

COc1nn(CSP(=S)(OC)OC)c(=O)s1

InChI Key

MEBQXILRKZHVCX-UHFFFAOYSA-N

InChI

InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

Names and Synonyms

  • Methidathion Synonym
  • Phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester Synonym
  • Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 4-(mercaptomethyl)-2-methoxy-Δ2-1,3,4-thiadiazolin-5-one Synonym
  • Geigy 13005 Synonym
  • GS 13005 Synonym
  • O,O-Dimethyl-S-(2-methoxy-Δ2-1,3,4-thiadiazolin-5-on-4-ylmethyl)dithiophosphate Synonym
  • O,O-Dimethyl-S-(2-methoxy-1,3,4-thiadiazol-5(4H)-onyl-4-methyl) dithiophosphate Synonym
  • O,O-Dimethylphosphorodithioate S-ester with 4-(mercaptomethyl)-2-methoxy-Δ2-1,3,4-thiadiazolin-5-one Synonym
  • Methidathion Synonym
  • Supracide Synonym
  • O,O-Dimethyl S-[2-methoxy-1,3,4-thiadiazol-5(4H)-on-4-ylmethyl] phosphorodithioate Synonym
  • O,O-Dimethyl-S-2-methyloxy-1,3,4-thiodiazol-5-(4H)-onyl-(4)-methyldithiophosphate Synonym
  • Ultracid Synonym
  • S-((2-Methoxy-5-oxo-Δ2-1,3,4-thiadiazolin-4-yl)methyl) O,O-dimethylphosphorodithioate Synonym
  • O,O-Dimethyl phosphorodithioate S-ester with 4-(mercaptomethyl)-2-methoxy-1,3,4-thiadizaolin-5-one Synonym
  • O,O-Dimethyl S-(5-methoxy-1,3,4-thiadiazole-2 (3H)-on-3-ylmethyl) dithiophosphate Synonym
  • O,O-Dimethyl-S-(5-methoxy-1,3,4-thiadiazol-2(3H)-on-3-ylmethyl)dithiophosphate Synonym
  • Geigy GS 13005 Synonym
  • O,O-Dimethyl-S-[2-methoxy-1,3,4-thiadiazol-5(4H)-onylmethyl] dithiophosphate Synonym
  • Phosphorodithioic acid O,O′-dimethyl ester S-ester with 4-(mercaptomethyl)-2-methoxy-Δ2-1,3,4-thiadiazolin-5-one Synonym
  • Dithiophosphoric acid O,O′-dimethyl-S-[(2-methoxy-1,3,4-thiadiazol-5(4H)-on-4-yl)methyl] ester Synonym
  • Dithiophosphoric acid O,O′-dimethyl-S-[(5-methoxy-1,3,4-thiadiazol-2(3H)-on-3-yl)methyl] ester Synonym
  • O,O′-Dimethyl-S-[(2-methoxy-1,3,4-thiadiazole-5(4H)-one-4-yl)methyl]dithiophosphate Synonym
  • Supracid Synonym
  • Ultracid 40 Synonym
  • DMTP Synonym
  • DMTP (insecticide) Synonym
  • Ultracid EC 40 Synonym
  • Methidation Synonym
  • Suprathion Synonym
  • Shapulin Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 302.34 g/mol CAS Common Chemistry
302.339 g/mol RDKit
302.318 g/mol chempirical lib
Density 1.51 g/cm³ CAS Common Chemistry
1.51 g/cm3 @ 20 °C CAS Common Chemistry
Wikipedia Url https://en.wikipedia.org/wiki/Methidathion CAS Common Chemistry
Canonical SMILES O=C1SC(=NN1CSP(=S)(OC)OC)OC CAS Common Chemistry
InChI InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 CAS Common Chemistry
InChI Key InChIKey=MEBQXILRKZHVCX-UHFFFAOYSA-N CAS Common Chemistry
Melting Point 39-40 °C CAS Common Chemistry
Name Methidathion CAS Common Chemistry
Heavy Atom Count 16 RDKit
Hydrogen Bond Acceptors 9 RDKit
8 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 62.580000000000005 Ų RDKit
62.58 Ų RDKit
LogP 1.5213999999999999 RDKit
1.5214 RDKit
Molar Refractivity 68.82000000000002 cm³/mol RDKit
Ring Count 1 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6667 RDKit
0.67 chempirical lib
Exact Mass 301.96185646200007 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 302.34 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.

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