Mrv0541 05061310222D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017629

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)OCSC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7-11-2/h3-7H2,1-2H3

> <INCHI_KEY>
NWSZEYNCLKNLMJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O2S

> <MOLECULAR_WEIGHT>
176.276

> <EXACT_MASS>
176.087100446

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.12025216126644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(methylsulfanyl)methyl hexanoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.6542018653333335

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060691355028841

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.90930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)methyl hexanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017629

> <GENERIC_NAME>
Methylthiomethyl hexanoate

$$$$