Mrv0541 05061306532D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    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
   -0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    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
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    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  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027323

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSC(CC)SSCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S3/c1-4-7-9-8(5-2)11-10-6-3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
RUSQALPVLQHISO-UHFFFAOYSA-N

> <FORMULA>
C8H18S3

> <MOLECULAR_WEIGHT>
210.424

> <EXACT_MASS>
210.057062646

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.505841807575457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)-1-(propylsulfanyl)propane

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.045665958666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)-1-(propylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyl 1-(propylthio)propyl disulfide

> <CAS>
183554-24-7

$$$$