526930
  Mrv0541 02241223132D          

  8  8  0  0  1  0            999 V2000
    3.1021    0.9685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.4835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01454

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1SSC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS2/c1-3-5(6)4(2)8-7-3/h3-4H,1-2H3

> <INCHI_KEY>
DYTKSLFUSUKZJN-UHFFFAOYSA-N

> <FORMULA>
C5H8OS2

> <MOLECULAR_WEIGHT>
148.246

> <EXACT_MASS>
148.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.788823505321432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1,2-dithiolan-4-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.8417765976666667

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.562634748483763

> <JCHEM_PKA_STRONGEST_BASIC>
-7.905646889556195

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.0448

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-1,2-dithiolan-4-one

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01454

> <GENERIC_NAME>
trans-3,5-Dimethyl-1,2-dithiolan-4-one

$$$$