Mrv0541 02241203502D          

 12 11  0  0  0  0            999 V2000
    7.0111   -8.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -8.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -8.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   -8.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -8.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -8.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -8.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -8.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -8.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -9.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -8.7532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -7.5178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028855

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCCC(S)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)

> <INCHI_KEY>
IZFHEQBZOYJLPK-UHFFFAOYSA-N

> <FORMULA>
C8H16O2S2

> <MOLECULAR_WEIGHT>
208.341

> <EXACT_MASS>
208.059171136

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.29676034092345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-disulfanyloctanoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.2028031356666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819261357853792

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.91049046621903

> <JCHEM_PKA_STRONGEST_BASIC>
-9.560948851014338

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.936600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrolipoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB028855

> <GENERIC_NAME>
Dihydrolipoate

$$$$