Mrv1572004221604322D          

 12  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  6   7  -1   8  -1   9  -1  10   1  11   1  12   1
M  END
> <DATABASE_ID>
CHEM010657

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[S-]C1=NC([S-])=NC([S-])=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N3S3.3Na/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;;/q;3*+1/p-3

> <INCHI_KEY>
NYVOYAFUSJONHU-UHFFFAOYSA-K

> <FORMULA>
C3N3Na3S3

> <MOLECULAR_WEIGHT>
243.2

> <EXACT_MASS>
242.89474337

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
15.593939974135878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
2.1717116219999997

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.821897839285569

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.967522139509912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.950499465025056

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
37.875899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt

> <CAS>
17766-26-6

> <SYNONYMS>
Trisodium 2,4,6-trithioxo-1,3,5-triazinane-1,3,5-triide; trisodium trisulfanylidene-1,3,5-triazinane-1,3,5-triide

$$$$