Mrv0541 02231219472D          

  7  6  0  0  0  0            999 V2000
   23.7719  -10.7753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9153  -10.3628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0574  -11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3594  -10.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1844  -11.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4864  -10.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2009  -10.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003745

> <DATABASE_NAME>
bmdb

> <SMILES>
OS(=O)(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

> <INCHI_KEY>
ZNEWHQLOPFWXOF-UHFFFAOYSA-N

> <FORMULA>
C2H6O3S2

> <MOLECULAR_WEIGHT>
142.197

> <EXACT_MASS>
141.975835438

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.536652175043326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-0.40282442733333357

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.11818943963675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1570374648504043

> <JCHEM_PKA_STRONGEST_BASIC>
-9.606739922099255

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
29.130200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HS-CoM

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003745

> <GENERIC_NAME>
Mesna

> <SYNONYMS>
2-Mercaptoethanesulfonate; 2-Mercaptoethanesulfonic acid; Coenzyme M; CoM; HS-CoM

$$$$