Mrv1572004221603452D          

 13 12  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.6039    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
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014990

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3

> <INCHI_KEY>
OWHSTLLOZWTNTQ-UHFFFAOYSA-N

> <FORMULA>
C10H20O2S

> <MOLECULAR_WEIGHT>
204.33

> <EXACT_MASS>
204.118401058

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.053174787227853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl 2-sulfanylacetate

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.1716915989999994

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.328018098243756

> <JCHEM_PKA_STRONGEST_BASIC>
-7.153549546293576

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.3902

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl 2-sulfanylacetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Thioglycolic acid 2-ethylhexyl ester

> <CAS>
7659-86-1

> <SYNONYMS>
2-ethylhexyl 2-sulfanylacetate; 2-Ethylhexyl mercaptoacetate; 2-ethylhexyl mercaptoacetate; 2-Ethylhexyl sulfanylacetate

$$$$