Mrv1572004251602462D          

  9  8  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
   -0.6039   -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
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006442

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3

> <INCHI_KEY>
YMQSGAOXQWNUPQ-UHFFFAOYSA-N

> <FORMULA>
C7H14OS

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.076536245

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.511455633163255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-4-sulfanylhexan-2-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.7895320540000004

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.68104388974445

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.898933673134914

> <JCHEM_PKA_STRONGEST_BASIC>
-7.301709456971382

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-4-sulfanylhexan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-MERCAPTO-4-METHYL-2-HEXANONE

> <CAS>
851768-52-0

$$$$