Mrv0541 02231216072D          

  6  5  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02311

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC[S@@](C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=OTKFCIVOVKCFHR-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.848803623546438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
124.001656258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8OS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-methanesulfinyl(methylsulfanyl)methane

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.5582647479999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MASS>
124.225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.555560838290847

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.7642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-methanesulfinyl(methylsulfanyl)methane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02311

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl Methylsulfinylmethyl Sulfide

$$$$