Mrv0541 05061309062D          

 13 12  0  0  0  0            999 V2000
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036372

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(SS\C=C\C)S(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7,9H,2,6,8H2,1,3H3/b7-4+

> <INCHI_KEY>
VNGASBNMHZVNNX-QPJJXVBHSA-N

> <FORMULA>
C9H16OS3

> <MOLECULAR_WEIGHT>
236.418

> <EXACT_MASS>
236.036327204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.182743564555366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.518143567666667

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.404795821099967

> <JCHEM_PKA_STRONGEST_BASIC>
-6.818378821842773

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.54440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0036372

> <GENERIC_NAME>
1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide

> <SYNONYMS>
1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide

$$$$