Mrv0541 02241217152D          

  7  7  0  0  0  0            999 V2000
    0.5742   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.9436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.6974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018460

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3

> <INCHI_KEY>
LFHJFWOMFQJUBC-UHFFFAOYSA-N

> <FORMULA>
C5H10S2

> <MOLECULAR_WEIGHT>
134.263

> <EXACT_MASS>
134.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.45923475247923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethyl-1,2-dithiolane

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.8325452166666667

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.989399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-1,2-dithiolane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018460

> <GENERIC_NAME>
3,3-Dimethyl-1,2-dithiolane

$$$$