Mrv0541 02241218092D          

  9  9  0  0  0  0            999 V2000
    0.0415   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.1644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    1.5676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021196

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1CSC(=S)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)

> <INCHI_KEY>
SQUOCHQOQMZGQP-UHFFFAOYSA-N

> <FORMULA>
C4H5NO2S2

> <MOLECULAR_WEIGHT>
163.218

> <EXACT_MASS>
162.976169789

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.534881432901283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.7159071933333332

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.464061626799489

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8546823284761995

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
39.3369

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021196

> <GENERIC_NAME>
Raphanusamic acid

$$$$