Mrv1652306031607102D          

 13 13  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.9971   -0.3378    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
    0.9803   -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
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    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
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  1  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011485

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)C1=NN=C(S1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3

> <INCHI_KEY>
SQLPTSMJAQPVKR-UHFFFAOYSA-N

> <FORMULA>
C4H3F3N2O2S2

> <MOLECULAR_WEIGHT>
232.2

> <EXACT_MASS>
231.958804182

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.237410607910217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methanesulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.5282438153333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.015043675251505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.280743760248564

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
40.317

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)-

> <CAS>
27603-25-4

> <SYNONYMS>
2-(Methylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

$$$$