Mrv1909 02132015462D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02238

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
SXFSQZDSUWACKX-UHFFFAOYSA-N

> <FORMULA>
C5H8O3S

> <MOLECULAR_WEIGHT>
148.18

> <EXACT_MASS>
148.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004966175997862767

> <JCHEM_AVERAGE_POLARIZABILITY>
14.212411248449321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
1.1240172496666667

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3037924292170966

> <JCHEM_PKA_STRONGEST_BASIC>
-9.673901775734686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
35.0709

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02238

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-methylthio-2-oxobutanoic acid

> <SYNONYMS>
2-Keto-4-methylthiobutyric acid; 2-Oxo-4-thiomethylbutyric acid; 4-Methylmercapto-2-oxobutyrate; 4-Methylthio-2-ketobutyric acid; alpha-Keto-gamma-methiolbutyrate; alpha-Ketomethionine; gamma-Methiol-keto-butyric acid; S-Methyl-alpha-ketobutyric acid

$$$$