522224
  Mrv0541 02241223132D          

  8  7  0  0  0  0            999 V2000
    5.2224    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025552

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

> <INCHI_KEY>
LEZZIANNWFYCND-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.264274623203743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)pentan-3-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.864958951666667

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.318395358682658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357016143489597

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.902899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Methylthiopentan-3-one

$$$$