Mrv0541 07031214152D          
 
 16 16  0  0  0  0            999 V2000
   16.1743  -11.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1779  -10.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8889  -10.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988  -10.4361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3129  -10.0251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3129   -9.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0269  -10.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0269  -11.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0269   -9.6059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3932  -10.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9048  -10.8499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3876  -11.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1403   -9.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1331  -12.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227  -12.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3879

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NN(CSP(=S)(OC)OC)C(=O)S1

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

> <INCHI_KEY>
MEBQXILRKZHVCX-UHFFFAOYSA-N

> <FORMULA>
C6H11N2O4PS3

> <MOLECULAR_WEIGHT>
302.331

> <EXACT_MASS>
301.961855432

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.971678028040333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.292741286333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.79137396518698

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
70.0086

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(5-methoxy-2-oxo-1,3,4-thiadiazol-3-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3879

> <NAME>
Methidathion

> <CAS>
950-37-8

> <SYNONYMS>
Phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester; S-(2,3-dihydro-5-Methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate; S-[(5-Methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate; Supracide

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

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