Mrv0541 05061309362D          

 17 17  0  0  0  0            999 V2000
   -4.2241    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005418

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3

> <INCHI_KEY>
PFFLSEMCPNTWOY-UHFFFAOYSA-N

> <FORMULA>
C14H22O2S

> <MOLECULAR_WEIGHT>
254.388

> <EXACT_MASS>
254.134050638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.140554869411822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.325927807666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6302083421984737

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
73.5293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE

> <CAS>
61295-51-0

> <SYNONYMS>
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone

$$$$