Mrv0541 05061311102D          

  9  8  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019072

> <DATABASE_NAME>
foodb

> <SMILES>
CSC(=O)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
JOCKEOCKSBOIQA-UHFFFAOYSA-N

> <FORMULA>
C7H14OS

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.096491243552542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(methylsulfanyl)pentan-1-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.553870122

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043504417059778

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.086000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1-(methylsulfanyl)pentan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019072

> <GENERIC_NAME>
S-Methyl 4-methylpentanethioate

$$$$