Mrv1572004221603422D          

  8  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 S   0  5  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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <DATABASE_ID>
CHEM017253

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[S-]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6S.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1

> <INCHI_KEY>
RZWQDAUIUBVCDD-UHFFFAOYSA-M

> <FORMULA>
C6H5NaS

> <MOLECULAR_WEIGHT>
132.16

> <EXACT_MASS>
132.00096562

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.645202536387218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium phenylsulfanide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.0664529956666664

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.638428954887124

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.2301

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium phenylsulfanide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sodium benzenethiolate

> <CAS>
930-69-8

> <SYNONYMS>
sodium phenylsulfanide

$$$$