Mrv1572004221606522D          

 15 17  0  0  0  0            999 V2000
    6.5771   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.2642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020595

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(SC3=CC=CC(C)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12S/c1-9-6-7-12-11(8-9)14-10(2)4-3-5-13(14)15-12/h3-8H,1-2H3

> <INCHI_KEY>
KMPJENUWHPZRGZ-UHFFFAOYSA-N

> <FORMULA>
C14H12S

> <MOLECULAR_WEIGHT>
212.31

> <EXACT_MASS>
212.06597156

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.353088778018435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,12-dimethyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.971696234333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.7148

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12-dimethyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,6-Dimethyldibenzothiophene

> <CAS>
1207-12-1

> <SYNONYMS>
3,12-dimethyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

$$$$