Mrv2104 06072104342D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001859

> <DATABASE_NAME>
phytohub

> <SMILES>
CS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3

> <INCHI_KEY>
JWWFEYMQBBFIRT-UHFFFAOYNA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.17

> <EXACT_MASS>
104.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.272998475376446e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.905844827837473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfinylprop-1-ene

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.5244266063333334

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.485054196992973

> <JCHEM_PKA_STRONGEST_BASIC>
-8.042369242439426

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.860300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfinylprop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$