Mrv1652306031606022D          

 12 11  0  0  0  0            999 V2000
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042632

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCSSCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N2S2/c1-9(2)5-7-11-12-8-6-10(3)4/h5-8H2,1-4H3

> <INCHI_KEY>
BAEWLQWSDPXZDM-UHFFFAOYSA-N

> <FORMULA>
C8H20N2S2

> <MOLECULAR_WEIGHT>
208.38

> <EXACT_MASS>
208.106791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.80308209238287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8784933093333336

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.716714809290345

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
63.35060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

> <CAS>
1072-11-3

$$$$