Mrv2104 06072104342D          

 10  9  0  0  0  0            999 V2000
   -2.8582   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001900

> <DATABASE_NAME>
phytohub

> <SMILES>
CS(=O)\C=C\CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+

> <INCHI_KEY>
QKGJFQMGPDVOQE-HWKANZRONA-N

> <FORMULA>
C6H9NOS2

> <MOLECULAR_WEIGHT>
175.26

> <EXACT_MASS>
175.012556262

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.6186609766850675e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.123430819545092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.307234390666667

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6645165418591774

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
49.69859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raphanin

> <JCHEM_VEBER_RULE>
1

$$$$