Mrv1652304202019272D          

  3  2  0  0  0  0            999 V2000
    2.9425   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.2688    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
A    1
C
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
T3D0089

> <DATABASE_NAME>
t3db

> <SMILES>
[S-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNS/c2-1-3/h3H/p-1

> <INCHI_KEY>
ZMZDMBWJUHKJPS-UHFFFAOYSA-M

> <FORMULA>
CNS

> <MOLECULAR_WEIGHT>
58.082

> <EXACT_MASS>
57.975144695

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.748552853899978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanosulfanide

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.5057528946666666

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49709613151900633

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.089399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0089

> <NAME>
Thiocyanate

> <CAS>
302-04-5

> <SYNONYMS>
Ammonium sulfocyanate; Nitridosulfanidocarbon; Nitrodithiocarbone(1-); Nitrodothiocarbonate; Rhodanid; Rhodanide; SCN; Thiocyanate ion; Thiocyanic acid; Thiocyanid; Weedazol TL

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Pollutant; Food Toxin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

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