Mrv1652307201900082D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021551

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3

> <INCHI_KEY>
JNTVUHZXIJFHAU-UHFFFAOYSA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.21

> <EXACT_MASS>
120.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.326131941037989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)butan-1-ol

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.0070219353333334

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.973408552743916

> <JCHEM_PKA_STRONGEST_BASIC>
-2.373031099029811

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.7432

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)butan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021551

> <GENERIC_NAME>
4-(Methylthio)-1-butanol

$$$$