Mrv0541 05061309062D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  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>
HMDB0036373

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(SSCC=C)S(=O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,8-9H,1,6-7H2,2-3H3/b8-5+

> <INCHI_KEY>
ZNCVCGZAKFLEMH-VMPITWQZSA-N

> <FORMULA>
C9H16OS3

> <MOLECULAR_WEIGHT>
236.418

> <EXACT_MASS>
236.036327204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.209693012330924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({1-[(1E)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.721981254

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3395258758744126

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.54440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({1-[(1E)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0036373

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

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

$$$$