Mrv0541 02241218072D          

  6  5  0  0  0  0            999 V2000
   -0.7146    0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6184    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  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019880

> <DATABASE_NAME>
foodb

> <SMILES>
CSCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3

> <INCHI_KEY>
UKFADLGENFFWHR-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.230511171914126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)propan-2-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7198544396666668

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.716851365715513

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485467801754057

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.674999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019880

> <GENERIC_NAME>
(Methylthio)acetone

$$$$