Mrv0541 02241217332D          

  6  5  0  0  0  0            999 V2000
   -1.7866   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2061    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018354

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\SC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+

> <INCHI_KEY>
QOKMHYUWJKXWOV-SNAWJCMRSA-N

> <FORMULA>
C5H10S

> <MOLECULAR_WEIGHT>
102.198

> <EXACT_MASS>
102.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.451953354474137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(methylsulfanyl)but-1-ene

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.1714187053333336

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.0994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(methylsulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018354

> <GENERIC_NAME>
1-(Methylthio)-1-butene

$$$$