Mrv0541 05061305462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003171

> <DATABASE_NAME>
foodb

> <SMILES>
CC(S)C(C)S

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

> <INCHI_KEY>
TWWSEEHCVDRRRI-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.764355519420413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-2,3-dithiol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.763746372

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.452001495457635

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681077231724181

> <JCHEM_PKA_STRONGEST_BASIC>
-9.703518701785434

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane-2,3-dithiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003171

> <GENERIC_NAME>
2,3-Butanedithiol

$$$$