6430871
  -OEChem-05231313032D

 24 23  0     1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  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 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 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
  8 20  1  0  0  0  0
  9 10  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>
6430871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACBSkwAKCCAAABAQIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-3-sulfanyl-propyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 1-mercaptopentan-3-yl ester

> <PUBCHEM_IUPAC_NAME>
1-sulfanylpentan-3-yl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-sulfanylpentan-3-yl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-ethyl-3-mercapto-propyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2S/c1-3-7(4-5-10)9-6(2)8/h7,10H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XYCZHHLYBJAWHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
162.071451

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
162.24986

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCS)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCS)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
27.3

> <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>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
4  6  3

$$$$