
  Mrv0541 10191209502D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001967

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

> <INCHI_KEY>
CWERGRDVMFNCDR-UHFFFAOYSA-N

> <FORMULA>
C2H4O2S

> <MOLECULAR_WEIGHT>
92.117

> <EXACT_MASS>
91.993200062

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.172744637227744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylacetic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.0032197070000000334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.863753862598454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200115814573549

> <JCHEM_PKA_STRONGEST_BASIC>
-9.915470414413718

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioglycolic acid

> <JCHEM_VEBER_RULE>
1

$$$$
