Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009868

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
WBBPRCNXBQTYLF-UHFFFAOYSA-N

> <FORMULA>
C3H8OS

> <MOLECULAR_WEIGHT>
92.16

> <EXACT_MASS>
92.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.20147559291879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.27379206533333356

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55186440711244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5574145083290176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.3872

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylthio)ethanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009868

> <GENERIC_NAME>
2-(Methylthio)ethanol

$$$$