Mrv0541 05061306542D          

  9  8  0  0  0  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027349

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS3/c1-4-5(8-7-2)9(3)6/h5H,4H2,1-3H3

> <INCHI_KEY>
BBBAHSPHKVIDRN-UHFFFAOYSA-N

> <FORMULA>
C5H12OS3

> <MOLECULAR_WEIGHT>
184.343

> <EXACT_MASS>
184.005027076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.009804471343784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.897572798

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.651218450647266

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.0338

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
134018-95-4

$$$$