Mrv0541 02241217232D          

 10 10  0  0  0  0            999 V2000
   -0.7435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006512

> <DATABASE_NAME>
chemdb

> <SMILES>
CSSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
NWYGPVZOBBHKLI-UHFFFAOYSA-N

> <FORMULA>
C8H10S2

> <MOLECULAR_WEIGHT>
170.295

> <EXACT_MASS>
170.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.752365605723867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(methyldisulfanyl)methyl]benzene

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.0489045483333337

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.732

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disulfide, methyl phenylmethyl

> <JCHEM_VEBER_RULE>
1

> <NAME>
METHYL BENZYL DISULFIDE

> <CAS>
699-10-5

> <SYNONYMS>
Benzyl methyl disulfide

$$$$