Mrv0541 05061307112D          

 10 10  0  0  0  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011622

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(O)CSC(C)(O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3

> <INCHI_KEY>
NHKIYYMFGJBOTK-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S2

> <MOLECULAR_WEIGHT>
180.288

> <EXACT_MASS>
180.027871008

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.028697174086616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-1,4-dithiane-2,5-diol

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.2723451179999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841276866438733

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.20525230301688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.45215212255699

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.871199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-1,4-dithiane-2,5-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011622

> <GENERIC_NAME>
2,5-Dimethyl-1,4-dithiane-2,5-diol

$$$$