Mrv0541 02241210032D          

  9  8  0  0  0  0            999 V2000
    1.0721   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019856

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(CCO)SC

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

> <INCHI_KEY>
JSASXSHMJYRPCM-UHFFFAOYSA-N

> <FORMULA>
C7H16OS

> <MOLECULAR_WEIGHT>
148.266

> <EXACT_MASS>
148.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.80072111731501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.7695473846666667

> <ALOGPS_LOGS>
-2.30

> <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

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019856

> <GENERIC_NAME>
3-Methylthiohexanol

$$$$