Mrv1572004251603582D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007300

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(S)S

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-2-3(4)5/h3-5H,2H2,1H3

> <INCHI_KEY>
NCNISYUOWMIOPI-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.22

> <EXACT_MASS>
108.006742606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.946852065309411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,1-dithiol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.882527809333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.164076214503584

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28907216442466

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propane-1,1-dithiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,1-PROPANEDITHIOL

> <CAS>
88497-17-0

$$$$