Mrv1533007151515362D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009788

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3

> <INCHI_KEY>
GMXSGLCDVHHWIB-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.22

> <EXACT_MASS>
148.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.04171017618678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutyl acetate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.8565725250000003

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.074143548196242

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993891039464933

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.0671

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylbutyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009788

> <GENERIC_NAME>
(+/-)-3-Mercapto-1-butyl acetate

$$$$