Mrv1652306031609292D          

 12 11  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045608

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCSCC(O)CSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7-10H,1-6H2

> <INCHI_KEY>
PCRNGXWCZSMLIZ-UHFFFAOYSA-N

> <FORMULA>
C7H16O3S2

> <MOLECULAR_WEIGHT>
212.32

> <EXACT_MASS>
212.054086723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.490749469229577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-hydroxy-3-[(2-hydroxyethyl)sulfanyl]propyl}sulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.7736466033333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.311498273934912

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5075363328707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5607724351778023

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
55.1743

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-hydroxy-3-[(2-hydroxyethyl)sulfanyl]propyl}sulfanyl)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-bis[(2-hydroxyethyl)sulfanyl]propan-2-ol

> <CAS>
5324-06-1

$$$$