Mrv0541 02241221172D          

  6  5  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    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  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009653

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

> <INCHI_KEY>
VHBFEIBMZHEWSX-UHFFFAOYSA-N

> <FORMULA>
C4H7NS

> <MOLECULAR_WEIGHT>
101.17

> <EXACT_MASS>
101.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.083174384302264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-isothiocyanatopropane

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.8430330333333331

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2670327052894534

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
30.4965

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isothiocyanatopropane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009653

> <GENERIC_NAME>
Isopropyl isothiocyanate

$$$$