Mrv1652305271900162D          

  6  5  0  0  0  0            999 V2000
   -0.1178   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022342

> <DATABASE_NAME>
foodb

> <SMILES>
NCCS(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)

> <INCHI_KEY>
VVIUBCNYACGLLV-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2S

> <MOLECULAR_WEIGHT>
109.147

> <EXACT_MASS>
109.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.155904259627393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-sulfinic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.7011833506339884

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6837092025855522

> <JCHEM_PKA_STRONGEST_BASIC>
9.639469196544843

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
23.162200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypotaurine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022342

> <GENERIC_NAME>
Hypotaurine

$$$$