Mrv0541 02241212382D          

  7  6  0  0  0  0            999 V2000
   -4.3902    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    2.3277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    2.3277    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012813

> <DATABASE_NAME>
foodb

> <SMILES>
CSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
JGMPRNFEEAJLAJ-UHFFFAOYSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.77924373211562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(prop-2-en-1-yl)trisulfane

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.6500797979999997

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.03790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl allyl trisulfide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012813

> <GENERIC_NAME>
Methyl 2-propenyl trisulfide

$$$$