3016499
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016499

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACgwAKCCAAABAgIAACQCAAAAAAAABAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-methyl-2-methylsulfanyl-propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(methylthio)propanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-methyl-2-methylsulfanylpropanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-methyl-2-methylsulfanylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-methyl-2-methylsulfanyl-propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-(methylthio)propionic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2S/c1-5-9-6(8)7(2,3)10-4/h5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JLURSSXMQSLZQL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
162.071451

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)(C)SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)(C)SC

>  <PUBCHEM_CACTVS_TPSA>
51.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.071451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
