Mrv0541 02241217422D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006452

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3

> <INCHI_KEY>
USVCRBGYQRVTNK-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.213649173653284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-sulfanylpropan-2-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3328452296666665

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.70021659010617

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.602243715693449

> <JCHEM_PKA_STRONGEST_BASIC>
-7.480842943909213

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
24.024

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-sulfanylpropan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-MERCAPTO-2-PROPANONE

> <CAS>
24653-75-6

$$$$