Mrv0541 02241210072D          

  6  5  0  0  0  0            999 V2000
   -1.1144   -0.6189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.6189    0.0000 S   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
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011617

> <DATABASE_NAME>
foodb

> <SMILES>
CC(S)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
XMEPRJBZFCWFKN-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.982175967049688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,3-dithiol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6668165106666666

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.462169075795869

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83523265903412

> <JCHEM_PKA_STRONGEST_BASIC>
-9.560942920771154

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.9442

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane-1,3-dithiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011617

> <GENERIC_NAME>
(±)-1,3-Butanedithiol

$$$$