Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
   -3.5800    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007907

> <DATABASE_NAME>
foodb

> <SMILES>
CCCSSS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

> <INCHI_KEY>
CKVNYTRYOFXVGM-HWKANZROSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.30277392821628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1E)-prop-1-en-1-yl]-3-propyltrisulfane

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5352920530000005

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.523500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-prop-1-en-1-yl]-3-propyltrisulfane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007907

> <GENERIC_NAME>
trans-Propenyl propyl trisulfide

$$$$