Mrv1652309042000342D          

 10  9  0  0  0  0            999 V2000
   14.1458  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9945  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7117  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371  -11.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -12.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713  -10.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4287  -11.7315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030186

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCC(=O)C(\O)=C\O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-

> <INCHI_KEY>
CILXJJLQPTUUSS-XQRVVYSFSA-N

> <FORMULA>
C6H10O3S

> <MOLECULAR_WEIGHT>
162.207

> <EXACT_MASS>
162.035064876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.294051900205332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.8116459593333338

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.558186339804077

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.30665894402364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.967606300887529

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.8688

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030186

> <GENERIC_NAME>
1,2-dihydroxy-5-(methylthio)pent-1-en-3-one

$$$$