Mrv2104 03172208092D          

  6  5  0  0  0  0            999 V2000
    1.2376    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.7145    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002385

> <DATABASE_NAME>
phytohub

> <SMILES>
CSC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6OS/c1-3-4(5)6-2/h3H,1H2,2H3

> <INCHI_KEY>
PSJMMTZCYKGHJA-UHFFFAOYSA-N

> <FORMULA>
C4H6OS

> <MOLECULAR_WEIGHT>
102.15

> <EXACT_MASS>
102.013935987

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.49545512056917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.666804189

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8906359860207305

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.3562

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methyl thioacrylate

> <JCHEM_VEBER_RULE>
1

$$$$