Mrv0541 02241219112D          

  9  8  0  0  0  0            999 V2000
   -3.0202   -4.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -3.8304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -3.4179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011906

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

> <INCHI_KEY>
IHQDGXUYTSZGOG-UHFFFAOYSA-N

> <FORMULA>
C6H11NS2

> <MOLECULAR_WEIGHT>
161.288

> <EXACT_MASS>
161.033290737

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.636932192095646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-4-(methylsulfanyl)butane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5952490580000003

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8969129032153123

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
47.81100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-4-(methylsulfanyl)butane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011906

> <GENERIC_NAME>
Erucin

$$$$