Structure #1
  Mrv0541 02241207342D          

  6  5  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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008510

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3

> <INCHI_KEY>
XYONNSVDNIRXKZ-UHFFFAOYSA-N

> <FORMULA>
C2H6O2S2

> <MOLECULAR_WEIGHT>
126.198

> <EXACT_MASS>
125.980920816

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.301463231272763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methanesulfonylsulfanyl)methane

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.06164452933333317

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.12292413651124

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
27.5405

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl methanethiosulfonate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008510

> <GENERIC_NAME>
Methyl methanethiosulfonate

$$$$