Mrv0541 02241204362D          

 12 12  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1681

> <DATABASE_NAME>
t3db

> <SMILES>
S=C=NC1=CC=C(C=C1)N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

> <INCHI_KEY>
OMWQUXGVXQELIX-UHFFFAOYSA-N

> <FORMULA>
C8H4N2S2

> <MOLECULAR_WEIGHT>
192.261

> <EXACT_MASS>
191.981589518

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.270304187028977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diisothiocyanatobenzene

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.01689627

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2278297811623845

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
60.1838

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bitoscanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1681

> <NAME>
Phenylene-1,4-diisothiocyanate

> <CAS>
4044-65-9

> <SYNONYMS>
1,4-Diisothiocyanatobenzene; 1,4-Phenylen-diisothiocyanat; 1,4-Phenylene diisothiocyanate; 1,4-phenylenediisothiocyanate; Biscomate; Bitoscanat; Bitoscanate; Isothiocyanic acid P-phenylene ester; Isothiocyanic acid, P-phenylene ester; Jonit; P-phenylene bis(isothiocyanate); P-phenylene dIIsothiocyanate; Pditc; Phenylene 1,4-diisothiocyanate; Phenylene dIIsothiocyanate; Phenylene thiocyanate; Phenylene-1,4-diisothiocyanic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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