Mrv2104 06072104262D          

  9  8  0  0  0  0            999 V2000
   -1.6059    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    4.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.7714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    4.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000757

> <DATABASE_NAME>
phytohub

> <SMILES>
C=CCSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
UBAXRAHSPKWNCX-UHFFFAOYSA-N

> <FORMULA>
C6H10S3

> <MOLECULAR_WEIGHT>
178.33

> <EXACT_MASS>
177.994463844

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.956486619039794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(prop-2-en-1-yl)trisulfane

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.355505386999999

> <ALOGPS_LOGS>
-3.36

> <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>
51.17280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl trisulfide

> <JCHEM_VEBER_RULE>
1

$$$$