Mrv0541 02241217482D          

  5  4  0  0  0  0            999 V2000
    1.0731   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.6186    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
M  END
> <DATABASE_ID>
FDB020354

> <DATABASE_NAME>
foodb

> <SMILES>
CCCSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3

> <INCHI_KEY>
ZOASGOXWEHUTKZ-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.279269092313896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)propane

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.999131887

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.2135

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propylmethylsulfide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020354

> <GENERIC_NAME>
1-(Methylthio)propane

$$$$