Mrv1572004221603402D          

  9  8  0  0  0  0            999 V2000
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  3  0  0  0  0
  8  4  3  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009364

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCCSCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2

> <INCHI_KEY>
NDVLTZFQVDXFAN-UHFFFAOYSA-N

> <FORMULA>
C6H8N2S

> <MOLECULAR_WEIGHT>
140.2

> <EXACT_MASS>
140.04081944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.183196668794896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-cyanoethyl)sulfanyl]propanenitrile

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.5619133956666665

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
38.5167

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanenitrile, 3,3'-thiobis-

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3'-Thiodipropionitrile

> <CAS>
111-97-7

$$$$