Mrv0541 02241209212D          

  8  7  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
   -1.0721    0.1646    0.0000 S   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  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019857

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3

> <INCHI_KEY>
TYZFMFVWHZKYSE-UHFFFAOYSA-N

> <FORMULA>
C6H14OS

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.96473404470777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylhexan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.3825381746666667

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.00248009447285

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046418413624375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3882615412357753

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
39.0406

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019857

> <GENERIC_NAME>
xi-3-Mercaptohexanol

$$$$