Mrv1572004191603252D          

  6  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  3  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  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
CHEM012048

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2S.Na/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1

> <INCHI_KEY>
GNBVPFITFYNRCN-UHFFFAOYSA-M

> <FORMULA>
C2H3NaO2S

> <MOLECULAR_WEIGHT>
114.09

> <EXACT_MASS>
113.97514479

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.763066345782313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-sulfanylacetate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.0032197070000000334

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.863753862598454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200115814573545

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
31.310000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium thioglycolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetic acid, 2-mercapto-, sodium salt (1:1)

> <CAS>
367-51-1

$$$$