Mrv1533005141521392D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
CHEM041968

> <DATABASE_NAME>
chemdb

> <SMILES>
C[S+](C)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1

> <INCHI_KEY>
OISJAAYQHIBAQP-UHFFFAOYSA-N

> <FORMULA>
C5H11OS

> <MOLECULAR_WEIGHT>
119.2

> <EXACT_MASS>
119.052512568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.426529979125272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(3-oxopropyl)sulfanium

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.6246288805426119

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.48392364863842

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0302177071236684

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.3109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-oxopropyl)sulfanium

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-dimethylsulfoniopropionaldehyde

$$$$