Mrv0541 02241217442D          

 13 13  0  0  0  0            999 V2000
   -2.0868    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033488

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3

> <INCHI_KEY>
BDNFJEMAAFFMFH-UHFFFAOYSA-N

> <FORMULA>
C11H16OS

> <MOLECULAR_WEIGHT>
196.309

> <EXACT_MASS>
196.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.227652927493388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(thiophen-2-yl)heptan-1-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.922585214666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.008676249686506

> <JCHEM_PKA_STRONGEST_BASIC>
-7.847889139595768

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.3816

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)heptan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2-Thienyl)-1-heptanone

> <CAS>
30711-40-1

$$$$