Mrv0541 05061306532D          

 12 11  0  0  0  0            999 V2000
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    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    1.9520    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
    1.2375    0.7145    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
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
  5  2  1  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
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027316

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSSC(CC)S\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+

> <INCHI_KEY>
HWAMRUBZEUCVAJ-QPJJXVBHSA-N

> <FORMULA>
C9H18S3

> <MOLECULAR_WEIGHT>
222.434

> <EXACT_MASS>
222.057062646

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.344681707599904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.295906506999999

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.2274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(1-Propenylthio)propyl propyl disulfide

> <CAS>
143193-11-7

$$$$