Mrv0541 05061305082D          

  5  4  0  0  0  0            999 V2000
   -1.6500    1.4289    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024324

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS/c1-2-3-5-4/h4H,2-3H2,1H3

> <INCHI_KEY>
LYNBNVDYPNEWHG-UHFFFAOYSA-N

> <FORMULA>
C3H8OS

> <MOLECULAR_WEIGHT>
92.16

> <EXACT_MASS>
92.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.153083383866747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1-SO-thioperoxol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
1.305032741

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.96568342099615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.251210071656284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.383000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propane-1-SO-thioperoxol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cibulins

$$$$