Z-10-Devinylajoene
  Mrv2104 06072104262D          

 11 10  0  0  0  0            999 V2000
   -2.8949    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    0.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000770

> <DATABASE_NAME>
phytohub

> <SMILES>
CSS\C=C/CS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4-

> <INCHI_KEY>
AHJWMSQZOWKKJQ-PLNGDYQANA-N

> <FORMULA>
C7H12OS3

> <MOLECULAR_WEIGHT>
208.35

> <EXACT_MASS>
208.005028528

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.995394397026374e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.904306699403605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.9529559173333333

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.693624648598956

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.098261318441015

> <JCHEM_PKA_STRONGEST_BASIC>
-8.104671555882657

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.8688

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$