Mrv0541 05061306282D          

 10  9  0  0  0  0            999 V2000
   -0.4125   -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    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006214

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3

> <INCHI_KEY>
IZVXTRDVESJRTA-UHFFFAOYSA-N

> <FORMULA>
C8H14OS

> <MOLECULAR_WEIGHT>
158.261

> <EXACT_MASS>
158.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.04361254908102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-(propan-2-ylsulfanyl)but-2-en-1-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.862627506

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.926493017356856

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.57750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(isopropylsulfanyl)-3-methylbut-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
S-ISOPROPYL 3-METHYLBUT-2-ENETHIOATE

> <CAS>
34365-79-2

$$$$