Mrv0541 02231219122D          

  7  6  0  0  0  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0586    0.0000 C   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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022672

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
CAOMCZAIALVUPA-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.02450019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.221708609515161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.8347975820000002

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676434451839513

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
29.7249

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylthiopropionic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022672

> <GENERIC_NAME>
3-Methylthiopropionic acid

$$$$