Mrv0541 02241217482D          

  9  8  0  0  0  0            999 V2000
   -0.7149    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019950

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(S)SC(S)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
MPDULAQZHPFPOG-UHFFFAOYSA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.37

> <EXACT_MASS>
182.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.59278944780565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.3154945369999997

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.871296351675518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249306038564534

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.3551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019950

> <GENERIC_NAME>
1,1'-Thiobis-1-propanethiol

$$$$