Mrv0541 05041403012D          

  6  5  0  0  1  0            999 V2000
   -0.4125   -2.1434    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
   -0.4125   -0.7145    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
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  6  0  0  0
  6  3  1  0  0  0  0
  6  4  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-/m0/s1

> <INCHI_KEY>
OTKFCIVOVKCFHR-LURJTMIESA-N

> <FORMULA>
C3H8OS2

> <MOLECULAR_WEIGHT>
124.225

> <EXACT_MASS>
124.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.969923261399758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(S)-methanesulfinyl](methylsulfanyl)methane

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.5582647479999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.09776766594994

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.764199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02311

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl Methylsulfinylmethyl Sulfide

$$$$