5447
  -OEChem-04262405462D

 17 16  0     0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
28.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAAAACkwAKAAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-hydroxyethylsulfanyl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-hydroxyethylthio)ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-hydroxyethylsulfanyl)ethanol

> <PUBCHEM_IUPAC_NAME>
2-(2-hydroxyethylsulfanyl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-hydroxyethylsulfanyl)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-hydroxyethylthio)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
YODZTKMDCQEPHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
122.04015073

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
122.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CSCCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CSCCO)O

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.04015073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$