Mrv0541 05061310432D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018353

> <DATABASE_NAME>
foodb

> <SMILES>
CCSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3

> <INCHI_KEY>
XEKUTWIJPKGAQT-UHFFFAOYSA-N

> <FORMULA>
C3H8S3

> <MOLECULAR_WEIGHT>
140.291

> <EXACT_MASS>
139.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.433702012191706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-methyltrisulfane

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.275637929333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.6238

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-methyltrisulfane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018353

> <GENERIC_NAME>
Ethyl methyl trisulfide

$$$$