Mrv0541 02241208342D          

  7  7  0  0  0  0            999 V2000
   -1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.0313    0.0000 O   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  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033496

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1CCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3

> <INCHI_KEY>
LHLNSXFHEGETML-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.18878140844806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thietan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.7164675586666664

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.662523803950084

> <JCHEM_PKA_STRONGEST_BASIC>
-7.550851148759342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.365900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thietan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
xi-2-Acetylthietane

$$$$