Mrv0541 02241221472D          

  9  8  0  0  0  0            999 V2000
    4.6184   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009297

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)SSSC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
WUZSBMCRYUJOEU-UHFFFAOYSA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.37

> <EXACT_MASS>
182.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.096387349293234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(propan-2-yl)trisulfane

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.3881232303333326

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.126599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyltrisulfane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009297

> <GENERIC_NAME>
Diisopropyl trisulfide

$$$$