Mrv1572004251602382D          

  7  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021178

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCS(O)(=O)=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO2S2/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

> <INCHI_KEY>
SHWIJIJNPFXOFS-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2S2

> <MOLECULAR_WEIGHT>
141.2

> <EXACT_MASS>
140.991820817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.864968596518555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-aminoethyl)-1-hydroxy-1λ⁶-disulfen-1-one

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-1.7251881421618953

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.688825661658662

> <JCHEM_PKA_STRONGEST_BASIC>
9.400617983390227

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.596000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-aminoethyl)-1-hydroxy-1λ⁶-disulfen-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiotaurine

$$$$