Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    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  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008379

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
CZUGFKJYCPYHHV-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.187

> <EXACT_MASS>
106.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.261882264899016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.4896592643333335

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.947308474647468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3844472731891972

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
30.098599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008379

> <GENERIC_NAME>
3-(Methylthio)-1-propanol

$$$$