Mrv0541 05061306532D          

 10  9  0  0  0  0            999 V2000
   -3.2704   -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
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -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  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027318

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(SSC)S\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S3/c1-4-6-9-7(5-2)10-8-3/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
MLJHEPZOIZWECP-GQCTYLIASA-N

> <FORMULA>
C7H14S3

> <MOLECULAR_WEIGHT>
194.381

> <EXACT_MASS>
194.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.394335062382883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.442400391666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.982600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl 1-(1-propenylthio)propyl disulfide

> <CAS>
126876-23-1

$$$$