Mrv0541 02241210472D          

  7  6  0  0  0  0            999 V2000
   -1.0309   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.6184    0.0000 O   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021437

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
BQFFCKMCUHRYIN-UHFFFAOYSA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.213

> <EXACT_MASS>
120.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.082516834560412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)butan-2-ol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9062342889999999

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.636868480377409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.520233726682922

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.5174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)butan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021437

> <GENERIC_NAME>
4-(Methylthio)-2-butanol

$$$$