Mrv1652306031606072D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042711

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NN=C(S1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3HF3N2OS/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)

> <INCHI_KEY>
JFZSAWUKZISBJM-UHFFFAOYSA-N

> <FORMULA>
C3HF3N2OS

> <MOLECULAR_WEIGHT>
170.11

> <EXACT_MASS>
169.976168323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.643269556842927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(trifluoromethyl)-1,3,4-thiadiazol-2-ol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3843699513333332

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0318403589825813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.855766620418344

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
28.294299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(trifluoromethyl)-1,3,4-thiadiazol-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flufenacet thiadone (M9; AE 1258593)

> <CAS>
84352-75-0

$$$$