Mrv0541 02241217242D          

  9  8  0  0  0  0            999 V2000
   -1.7865    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -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
  2  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>
FDB011043

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCSSC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S2/c1-4-5-6-8-9-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
HODYAASMHKKQBS-UHFFFAOYSA-N

> <FORMULA>
C7H16S2

> <MOLECULAR_WEIGHT>
164.332

> <EXACT_MASS>
164.069341892

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.901975668409982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propan-2-yldisulfanyl)butane

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.3700649563333336

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.104800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(isopropyldisulfanyl)butane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011043

> <GENERIC_NAME>
Butyl isopropyl disulfide

$$$$