Mrv2104 06072104352D          

  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  3  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  CHG  1   2   1
M  END
> <DATABASE_ID>
PHUB001977

> <DATABASE_NAME>
phytohub

> <SMILES>
CSC[CH+]CN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H8NS2/c1-8-4-2-3-6-5-7/h2H,3-4H2,1H3/q+1

> <INCHI_KEY>
ZSDZGVFBVKXZIZ-UHFFFAOYSA-N

> <FORMULA>
C5H8NS2

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.00926803

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7040404889530636

> <JCHEM_AVERAGE_POLARIZABILITY>
16.283309723070392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-3-(methylsulfanyl)propan-2-ylium

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
-1.0813599886666663

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.376365101285966

> <JCHEM_PKA_STRONGEST_BASIC>
0.1081064333877259

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
41.6949

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-3-(methylsulfanyl)propan-2-ylium

> <JCHEM_VEBER_RULE>
1

$$$$