Mrv1652305271900202D          

 10  9  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0984

> <DATABASE_NAME>
t3db

> <SMILES>
CS\C(C)=N\OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+

> <INCHI_KEY>
UHXUZOCRWCRNSJ-QPJJXVBHSA-N

> <FORMULA>
C5H10N2O2S

> <MOLECULAR_WEIGHT>
162.21

> <EXACT_MASS>
162.046298264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.35316125333509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(methyl-C-hydroxycarbonimidoyl)oxy][1-(methylsulfanyl)ethylidene]amine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.5392852563333332

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4795662198301596

> <JCHEM_PKA_STRONGEST_BASIC>
1.329100519089518

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
40.7768

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lannate LV

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0984

> <NAME>
Methomyl

> <CAS>
16752-77-5

> <SYNONYMS>
1-(Methylthio)acetaldehyde O-methylcarbamoyloxime; 1-(Methylthio)ethylideneamino methylcarbamate; 2-Methylthio-acetaldehyd-O-(methylcarbamoyl)-oxim; 2-Methylthio-acetaldehyd-O-(methylcarbamoyl)-oxime; 2-Methylthio-propionaldehyd-O-(methylcarbamoyl)-oxim; 3-Thiabutan-2-one, O-(methylcarbamoyl)oxime; Acetimidothioic acid, methyl-, N-(methylcarbamoyl) ester; Du Pont 1179; Du Pont Insecticide 1179; Dupont 1179; Flytek; Insecticide 1,179; Insecticide 1179; Kipsin; Lannabait; Lannate; Lannate 20; Lannate L; Lannate LB; Lannate LV; Lannate(R); Lanox; Lanox 216; LANOX 90; Memilene; Mesomile; Methavin; Methomex; Methomyl (lannate); Methomyl 5G; Methomyl lannate; Methyl (1E)-N-([(methylamino)carbonyl]oxy)ethanimidothioate; Methyl N-(((methylamino)carbonyl)oxy)ethanimidothioate; Methyl N-((methylcarbamoyl)oxy)thioacetimidate; Methyl N-(methylcarbamoyloxy)ethanimidothioate; Methyl N-[(methylcarbamoyl)oxy]thioacetimidate; Methyl N-[[(methylamino)carbonyl]oxy]ethanimidothioate, 9CI; Methyl O-(methylcarbamoyl)thiolacethohydroxamate; Methyl O-(methylcarbamoyl)thiolacetohydroxamate; Methyl O-(methylcarbamyl)thiolacetohydroxamate; Metomil; N-((Methylcarbamoyl)oxy)thioacetimidic acid methyl ester; N-[(Methylcarbamoyl)oxy]thioacetimidic acid methyl ester; N-[[(Methylamino)carbonyl]oxy]-2-(methylthio)ethanimine; Nu-bait II; Nudrin; S-Methyl N-(methylcarbamoyloxy)thioacetimidate; S-Methyl N-[[(methylamino)carbonyl]oxy]ethanimidothioate; Sorex golden FLY bait; Thiobutan-2-one, O-(methylcarbamoyl)oxime

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Insecticide; Carbamate; Food Toxin; Metabolite; Synthetic Compound

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