Mrv1572004191602112D          

 12 11  0  0  0  0            999 V2000
   -5.1414    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
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007966

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3

> <INCHI_KEY>
KXPXKNBDCUOENF-UHFFFAOYSA-N

> <FORMULA>
C10H22OS

> <MOLECULAR_WEIGHT>
190.35

> <EXACT_MASS>
190.139136502

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.983439554486296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(octylsulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.272187775666666

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.547428299138488

> <JCHEM_PKA_STRONGEST_BASIC>
-2.559354861956824

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
57.714

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanol, 2-(octylthio)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(Octylthio)ethanol

> <CAS>
3547-33-9

> <SYNONYMS>
2-(octylsulfanyl)ethan-1-ol; 2-Hydroxyethyl octyl sulfide; Ethanol, 2-(Octylthio)-

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