Mrv1652303102016522D          

  8  7  0  0  1  0            999 V2000
    5.2408   -8.5347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -8.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3843   -8.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0988   -8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -8.1222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -9.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -7.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB029593

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H](CS)[C@@H](O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

> <INCHI_KEY>
VHJLVAABSRFDPM-IMJSIDKUSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.251

> <EXACT_MASS>
154.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.681480052396674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-1,4-disulfanylbutane-2,3-diol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2867962949581777

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-dithiothreitol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029593

> <GENERIC_NAME>
1,4-Dithiothreitol

$$$$