Mrv0541 02241217342D          

  8  7  0  0  0  0            999 V2000
   -0.0404    0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008122

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3

> <INCHI_KEY>
LXXNWCFBZHKFPT-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.197

> <EXACT_MASS>
134.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867380811148722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-sulfanylpropanoate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.07468596

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.225541157737771

> <JCHEM_PKA_STRONGEST_BASIC>
-7.188414528518345

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.484500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008122

> <GENERIC_NAME>
Ethyl 2-mercaptopropanoate

$$$$