Mrv0541 05061311102D          

 13 12  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019059

> <DATABASE_NAME>
foodb

> <SMILES>
C=CCSSSSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
GSEBMLLGHBSQFW-UHFFFAOYSA-N

> <FORMULA>
C6H10S7

> <MOLECULAR_WEIGHT>
306.599

> <EXACT_MASS>
305.88274515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.04510417454297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
5.733099561666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.196

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(prop-2-en-1-yl)heptasulfane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019059

> <GENERIC_NAME>
Di-2-propenyl heptasulfide

$$$$