Mrv1652302262014522D          

  8  7  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012744

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

> <INCHI_KEY>
LDKSCZJUIURGMW-UHFFFAOYSA-N

> <FORMULA>
C5H9NS2

> <MOLECULAR_WEIGHT>
147.262

> <EXACT_MASS>
147.017640673

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.52417550465011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-3-(methylsulfanyl)propane

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.0778863870000004

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.013889208168397

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
43.166399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-3-(methylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012744

> <GENERIC_NAME>
Ibervirin

$$$$