Mrv0541 02241209282D          

  9  9  0  0  0  0            999 V2000
    0.3828    0.8420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.6874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020960

> <DATABASE_NAME>
foodb

> <SMILES>
CS\C=C1\CCNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-

> <INCHI_KEY>
BVYUPEKENRMVJK-PLNGDYQASA-N

> <FORMULA>
C6H9NS2

> <MOLECULAR_WEIGHT>
159.272

> <EXACT_MASS>
159.017640673

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81129279869666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9949740643333337

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110143390337191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000020048138536

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
47.4758

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020960

> <GENERIC_NAME>
(E)-Raphanusanin

$$$$