Mrv0541 05061309352D          

  9  8  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030735

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
ONFOSYPQQXJWGS-UHFFFAOYSA-N

> <FORMULA>
C5H10O3S

> <MOLECULAR_WEIGHT>
150.196

> <EXACT_MASS>
150.035064876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.087072835789407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.17959886033333355

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.256669721890006

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027423694793904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.809554725771256

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.9285

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine hydroxy analog

> <JCHEM_VEBER_RULE>
0

> <NAME>
(±)-2-Hydroxy-4-(methylthio)butanoic acid

> <CAS>
120-91-2

$$$$