Mrv2104 03112214442D          

  6  6  0  0  0  0            999 V2000
    0.5082    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -1.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002338

> <DATABASE_NAME>
phytohub

> <SMILES>
N#CCC1CS1

> <INCHI_IDENTIFIER>
InChI=1/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2

> <INCHI_KEY>
BKIZJNMVTRYGSW-UHFFFAOYNA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.15

> <EXACT_MASS>
99.014270339

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.062012904010782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.33957145666666666

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
26.7348

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$