Mrv0541 02241217052D          

  9  8  0  0  0  0            999 V2000
   -2.3072   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.0582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -1.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.6457    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011044

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCSSCCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
VITWKRWSBFUVDT-UHFFFAOYSA-N

> <FORMULA>
C7H16S2

> <MOLECULAR_WEIGHT>
164.332

> <EXACT_MASS>
164.069341892

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.17510229615464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propyldisulfanyl)butane

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5018365609999997

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.2378

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(propyldisulfanyl)butane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011044

> <GENERIC_NAME>
Butyl propyl disulfide

$$$$