Mrv0541 08291403412D          

 25 25  0  0  0  0            999 V2000
    1.8079    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4499

> <DATABASE_NAME>
t3db

> <SMILES>
CSC(=O)C1=C(CC(C)C)C(C(=O)SC)=C(N=C1C(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

> <INCHI_KEY>
YUBJPYNSGLJZPQ-UHFFFAOYSA-N

> <FORMULA>
C15H16F5NO2S2

> <MOLECULAR_WEIGHT>
401.415

> <EXACT_MASS>
401.054261166

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.647811126784276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-2-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.771107087999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8814238703896295

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
89.6669

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiopyr

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4499

> <NAME>
Dithiopyr

> <CAS>
97886-45-8

> <SYNONYMS>
Dimension (herbicide); S,S'-Dimethyl 2-difluoromethyl-4-isobutyl-6-trifluoromethylpyridine-3,5-dicarbothioate; S3,S5-Dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)-3,5-pyridinedicarbothioate, 3,5-Pyridinedicarbothioic acid, 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-, 3,5-dimethyl ester

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Herbicide; Household Toxin; Synthetic Compound

$$$$