Mrv2104 06072104342D          

  9  8  0  0  0  0            999 V2000
    2.3643    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001895

> <DATABASE_NAME>
phytohub

> <SMILES>
CS\C=C\CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+

> <INCHI_KEY>
RYSPJKHYSHFYEB-HWKANZROSA-N

> <FORMULA>
C6H9NS2

> <MOLECULAR_WEIGHT>
159.27

> <EXACT_MASS>
159.017641642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2375113632420977e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
17.429947893186917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.3229672113333337

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3497662213058896

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
48.0959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$