Mrv2104 04042214082D          

 10  9  0  0  0  0            999 V2000
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    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  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002434

> <DATABASE_NAME>
phytohub

> <SMILES>
CCSSC(CC)SCC

> <INCHI_IDENTIFIER>
InChI=1/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
WWQMZZWQEKRNPT-UHFFFAOYNA-N

> <FORMULA>
C7H16S3

> <MOLECULAR_WEIGHT>
196.39

> <EXACT_MASS>
196.041414037

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.703409393661623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.5231435636666664

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
57.8945

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$