Mrv1652310191722222D          

  8  7  0  0  0  0            999 V2000
    6.6515    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012643

> <DATABASE_NAME>
foodb

> <SMILES>
C=CCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2

> <INCHI_KEY>
DBISBKDNOKIADM-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.207

> <EXACT_MASS>
127.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.53243821304148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-isothiocyanatopent-1-ene

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.534129747333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.885429019093431

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
39.8478

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pentene, 5-isothiocyanato-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012643

> <GENERIC_NAME>
5-Isothiocyanato-1-pentene

$$$$