Mrv0541 05061307482D          

  9  8  0  0  0  0            999 V2000
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012824

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)SS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
IOVUOUZQSDBAQN-GQCTYLIASA-N

> <FORMULA>
C7H14S2

> <MOLECULAR_WEIGHT>
162.316

> <EXACT_MASS>
162.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.623237746972638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-prop-1-en-1-yldisulfanyl]butane

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
3.3316442996666673

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.1587

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-prop-1-en-1-yldisulfanyl]butane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012824

> <GENERIC_NAME>
(-)-1-Methylpropyl 1-propenyl disulfide

$$$$