Mrv0541 02241218372D          

 11 10  0  0  0  0            999 V2000
   -2.8584    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.8196    0.0000 C   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  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016960

> <DATABASE_NAME>
foodb

> <SMILES>
CSCC\C=C(\CSC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+

> <INCHI_KEY>
VVZWQNGEMWJSTM-XBXARRHUSA-N

> <FORMULA>
C8H14OS2

> <MOLECULAR_WEIGHT>
190.326

> <EXACT_MASS>
190.04860645

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.78736552659952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1603926280000003

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.802979333266821

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.0602

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016960

> <GENERIC_NAME>
5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal

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