Mrv0541 05061306052D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026622

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)SCSC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS2/c1-4-6(2)7(8)10-5-9-3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
AYTNIMHIGAUCEN-UHFFFAOYSA-N

> <FORMULA>
C7H14OS2

> <MOLECULAR_WEIGHT>
178.315

> <EXACT_MASS>
178.04860645

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.331350032553523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.9589023563333336

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.118686740374861

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.62670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methylthiomethyl 2-methylbutanethiolate

$$$$