Mrv2104 03172208062D          

  8  7  0  0  0  0            999 V2000
   -2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002384

> <DATABASE_NAME>
phytohub

> <SMILES>
CSCCC(=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS2/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3

> <INCHI_KEY>
VSKKFAQGKLLSML-UHFFFAOYSA-N

> <FORMULA>
C5H10OS2

> <MOLECULAR_WEIGHT>
150.25

> <EXACT_MASS>
150.01730729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.029851745743585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(methylsulfanyl)propan-1-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.7353211450000003

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0518248840891795

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.7897

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(methylsulfanyl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$