Mrv1652306031608172D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044474

> <DATABASE_NAME>
chemdb

> <SMILES>
SCCSCC(CS)SCCS

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

> <INCHI_KEY>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

> <FORMULA>
C7H16S5

> <MOLECULAR_WEIGHT>
260.51

> <EXACT_MASS>
259.985556385

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
29.403072507395855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis[(2-sulfanylethyl)sulfanyl]propane-1-thiol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.372564237333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.099302634478544

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.621842636439219

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
73.7495

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(2-sulfanylethyl)sulfanyl]propane-1-thiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-bis((2-mercaptoethyl)thio)-1-propanethiol

> <CAS>
131538-00-6

$$$$