Mrv1652306031608102D          

 13 12  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.3184    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
   -2.2836    2.1434    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
   -2.9980    2.5559    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
    2.0033    2.1434    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
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  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>
CHEM011206

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCOC(=O)CS

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

> <INCHI_KEY>
RZBBHEJLECUBJT-UHFFFAOYSA-N

> <FORMULA>
C10H20O2S

> <MOLECULAR_WEIGHT>
204.33

> <EXACT_MASS>
204.118401058

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.398201758870535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methylheptyl 2-sulfanylacetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.093737868999999

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.328019729447792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.152939872926744

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.467200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylheptyl sulfanylacetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetic acid, 2-mercapto-, isooctyl ester

> <CAS>
25103-09-7

> <SYNONYMS>
Isooctyl mercaptoacetate; isooctyl mercaptoacetate

$$$$