Mrv1652304062013092D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096157

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CSCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
UVZICZIVKIMRNE-UHFFFAOYSA-N

> <FORMULA>
C4H6O4S

> <MOLECULAR_WEIGHT>
150.153

> <EXACT_MASS>
149.99867937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.225884332620964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)sulfanyl]acetic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.4431216676666665

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.176087324046645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.381820440875025

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
31.356099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodiglycolic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096157

> <GENERIC_NAME>
Thiodiacetic acid

$$$$