Mrv1572004221603442D          

  6  4  0  0  0  0            999 V2000
   -0.1650    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    0.0000    0.0000 N   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>
CHEM012715

> <DATABASE_NAME>
chemdb

> <SMILES>
N.OC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3

> <INCHI_KEY>
ZZTCCAPMZLDHFM-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2S

> <MOLECULAR_WEIGHT>
109.14

> <EXACT_MASS>
109.019749643

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1727446372321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylacetic acid amine

> <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>
4.200115814573545

> <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 amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetic acid, mercapto-, monoammonium salt

> <CAS>
5421-46-5

> <SYNONYMS>
Ammonium thioglycolate

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