Mrv1533007131513352D          

  9  8  0  0  0  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
   -0.4125   -0.7145    0.0000 C   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
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004208

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CC)=C(\[H])N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+

> <INCHI_KEY>
XDDPFUCCKIMFOG-ONEGZZNKSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.18

> <EXACT_MASS>
113.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.756852545880784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-isothiocyanatobut-1-ene

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.4055281136666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3616493791406126

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
35.2958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-isothiocyanatobut-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004208

> <GENERIC_NAME>
Butenyl isothiocyanate

$$$$