Mrv0541 05061306532D          

 11 10  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    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  1  0  0  0  0
  7  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  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027335

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16OS3/c1-4-6-9-10-7(5-2)11(3)8/h7H,4-6H2,1-3H3

> <INCHI_KEY>
SEEVCAXKLHCWMN-UHFFFAOYSA-N

> <FORMULA>
C7H16OS3

> <MOLECULAR_WEIGHT>
212.396

> <EXACT_MASS>
212.036327204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14423575906323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methanesulfinyl-1-(propyldisulfanyl)propane

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7510789133333327

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.651222032700478

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.278600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methanesulfinyl-1-(propyldisulfanyl)propane

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
132216-21-8

$$$$