Mrv2104 06072104352D          

  9  8  0  0  0  0            999 V2000
   -3.5491    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    1.2160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    2.4535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001978

> <DATABASE_NAME>
phytohub

> <SMILES>
CS(=O)CCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3

> <INCHI_KEY>
LELAOEBVZLPXAZ-UHFFFAOYNA-N

> <FORMULA>
C5H9NOS2

> <MOLECULAR_WEIGHT>
163.25

> <EXACT_MASS>
163.012556262

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.00839767235782e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
17.05043910618278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-3-methanesulfinylpropane

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.29759157999999974

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6996990233984336

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
44.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iberin

> <JCHEM_VEBER_RULE>
1

$$$$