Mrv0541 09131211552D          

  7  6  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009347

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
YODZTKMDCQEPHD-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S

> <MOLECULAR_WEIGHT>
122.186

> <EXACT_MASS>
122.040150254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.34099471498474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.6759953710000001

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.849726184379456

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.243555268238708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.560598405568964

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
31.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodiglycol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2'-Thiobisethanol

> <CAS>
111-48-8

> <SYNONYMS>
Ethanol, 2,2'-thiodi-; thiodiglycol

$$$$