Mrv0541 02241221052D          

  5  4  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
  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
M  END
> <DATABASE_ID>
FDB009395

> <DATABASE_NAME>
foodb

> <SMILES>
CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

> <INCHI_KEY>
HBNYJWAFDZLWRS-UHFFFAOYSA-N

> <FORMULA>
C3H5NS

> <MOLECULAR_WEIGHT>
87.143

> <EXACT_MASS>
87.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.284183586814517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatoethane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.4264580086666665

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1005363282079235

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
26.0777

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothiocyanatoethane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009395

> <GENERIC_NAME>
Ethyl isothiocyanate

$$$$