Mrv0541 05061306532D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -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
   -1.1270   -0.3020    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
   -0.4125   -1.5395    0.0000 S   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
    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  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027317

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(SC)SSC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S3/c1-4-5(6-2)8-7-3/h5H,4H2,1-3H3

> <INCHI_KEY>
OGKCJWOOFUPRSV-UHFFFAOYSA-N

> <FORMULA>
C5H12S3

> <MOLECULAR_WEIGHT>
168.344

> <EXACT_MASS>
168.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.496373150610292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methyldisulfanyl)-1-(methylsulfanyl)propane

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.9391298530000003

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.37590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)-1-(methylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
53897-66-8

$$$$