Mrv1652307301920042D          

  9  8  0  0  1  0            999 V2000
   -2.5624   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7245   -0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.5612    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
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  7  9  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB019852

> <DATABASE_NAME>
foodb

> <SMILES>
CCC[C@H](CCO)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

> <INCHI_KEY>
JSASXSHMJYRPCM-SSDOTTSWSA-N

> <FORMULA>
C7H16OS

> <MOLECULAR_WEIGHT>
148.26

> <EXACT_MASS>
148.092186309

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.915637834906406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(methylsulfanyl)hexan-1-ol

> <JCHEM_LOGP>
1.7695473846666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.938141929834607

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3884567198903417

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.6916

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(methylsulfanyl)hexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019852

> <GENERIC_NAME>
(R)-3-Methylthiohexanol

$$$$