Mrv0541 05061306292D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    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
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006450

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(S)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS/c1-4(6)3-5(2)7/h5,7H,3H2,1-2H3

> <INCHI_KEY>
KHIPEWLRUGVKIC-UHFFFAOYSA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.197

> <EXACT_MASS>
118.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.900424613420746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylpentan-2-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.0902109549999999

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07346128740026

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028911012456412

> <JCHEM_PKA_STRONGEST_BASIC>
-7.295330733716662

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.093

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfanylpentan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-MERCAPTO-2-PENTANONE

> <CAS>
92585-08-5

$$$$