Mrv1652306031606482D          

 16 16  0  0  0  0            999 V2000
   -2.1434    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
    1.4289   -0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.0000    0.8250    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
    1.4289    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043299

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)SC1=C(OCC(F)(F)F)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12F3NOS/c1-7(2)16-9-8(4-3-5-14-9)15-6-10(11,12)13/h3-5,7H,6H2,1-2H3

> <INCHI_KEY>
FGENXPNYGNZCEB-UHFFFAOYSA-N

> <FORMULA>
C10H12F3NOS

> <MOLECULAR_WEIGHT>
251.27

> <EXACT_MASS>
251.059169673

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.249013001455616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(propan-2-ylsulfanyl)-3-(2,2,2-trifluoroethoxy)pyridine

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.341500079333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.856272935992354

> <JCHEM_PKA_STRONGEST_BASIC>
3.3486620455869485

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
58.1526

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(isopropylsulfanyl)-3-(2,2,2-trifluoroethoxy)pyridine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine

> <CAS>
256473-05-9

$$$$