Mrv1572004251600132D          

 20 21  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004880

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(SCC1=CC=CC=C1)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22S2/c1-2-9-18(19-14-16-10-5-3-6-11-16)20-15-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3

> <INCHI_KEY>
UJSZFTYLKHCVNY-UHFFFAOYSA-N

> <FORMULA>
C18H22S2

> <MOLECULAR_WEIGHT>
302.49

> <EXACT_MASS>
302.116293056

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98451531642548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[1-(benzylsulfanyl)butyl]sulfanyl}methyl)benzene

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.342505200333333

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
94.19899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[1-(benzylsulfanyl)butyl]sulfanyl}methyl)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
BUTANAL DIBENZYL THIOACETAL

> <CAS>
101780-73-8

$$$$