Mrv1652305271900092D          

  6  5  0  0  0  0            999 V2000
   -1.0738   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.4125    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
M  END
> <DATABASE_ID>
FDB000727

> <DATABASE_NAME>
foodb

> <SMILES>
CCSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
CETBSQOFQKLHHZ-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.939819879117602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethyldisulfanyl)ethane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.0122231059999995

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.5888

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl disulfide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000727

> <GENERIC_NAME>
Diethyl disulfide

$$$$