Mrv1652305271900212D          

  4  3  0  0  0  0            999 V2000
    5.5445   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -3.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.4380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0780

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NS/c1-3-2-4/h1H3

> <INCHI_KEY>
LGDSHSYDSCRFAB-UHFFFAOYSA-N

> <FORMULA>
C2H3NS

> <MOLECULAR_WEIGHT>
73.117

> <EXACT_MASS>
72.998619791

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.197755976971225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatomethane

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0696500539999998

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0257852017263382

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
21.329099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isothiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0780

> <NAME>
Methyl isothiocyanate

> <CAS>
556-61-6

> <SYNONYMS>
(methylimino)(thioxo)methane; (methylimino)thioxo-Methane; Biomet 33; Isothiocyanato-Methane; Isothiocyanatomethane; Isothiocyanic acid, methyl ester; Mencs; Methane isothiocyanate; Methyl isothiocyanic acid; Methyl mustard; Methyl mustard oil; Methyl thioisocyanate; Methylimino-sulfanylidenemethane; MIC; MIT; MITC; Morton EP-161E; MTC; Trapex; Trapex-40; Trapexide; Tropex; Vorlex; Vortex

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

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