526487
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526487

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
91.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACgwAMCCAAABAQIAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-methyl-3-sulfanyl-butyl) formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid (3-mercapto-3-methylbutyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3-methyl-3-sulfanylbutyl) formate

>  <PUBCHEM_IUPAC_NAME>
(3-methyl-3-sulfanylbutyl) formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methyl-3-sulfanyl-butyl) methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid (3-mercapto-3-methyl-butyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VTAPYUYITKYXJB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
148.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCOC=O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCOC=O)S

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.055801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
