Mrv1652312031722562D          

  5  4  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008313

> <DATABASE_NAME>
foodb

> <SMILES>
CSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
NVLPQIPTCCLBEU-UHFFFAOYSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.370670278117627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.8510513606666665

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.1036

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl methyl sulfide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008313

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

$$$$