Mrv0541 02241204582D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 S   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    2.0625    0.0000 N   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   -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
  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
M  END
> <DATABASE_ID>
T3D0781

> <DATABASE_NAME>
t3db

> <SMILES>
S=C=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
QKFJKGMPGYROCL-UHFFFAOYSA-N

> <FORMULA>
C7H5NS

> <MOLECULAR_WEIGHT>
135.186

> <EXACT_MASS>
135.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.988573491648118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatobenzene

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9950710430000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.051819895086532286

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
43.120900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylisothiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0781

> <NAME>
Phenyl isothiocyanate

> <CAS>
103-72-0

> <SYNONYMS>
Benzene-1-isothiocyanate; Isothiocyanato-benzene; Isothiocyanatobenzene; Isothiocyanic acid, phenyl ester; Phenyl isothiocyanic acid; Phenyl mustard oil; Phenyl thiocyanate; Phenyl thioisocyanate; Phenylisothiocyanate; Thiocarbanil

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

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