Mrv2104 06072104342D          

  7  6  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.8250    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001860

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3

> <INCHI_KEY>
WOPDMJYIAAXDMN-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.024500672

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.221192218661724e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.659153753206041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfonylprop-1-ene

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.4175327023333332

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.863249357042818

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
29.612700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfonylprop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$