Mrv1533004241509082D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003637

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3

> <INCHI_KEY>
PGMBAYKBYBXNNR-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S2

> <MOLECULAR_WEIGHT>
152.23

> <EXACT_MASS>
151.996571846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.28467623140403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methanesulfonylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.6754871993333333

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.196046942856922

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
36.9162

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methanesulfonylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003637

> <GENERIC_NAME>
Methane sulfinothiocic acid 2-propenyl-ester

$$$$