1567
  -OEChem-10101305022D

 10  9  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   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
    4.2690    0.2500    0.0000 C   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
    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
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAAAACkwAKAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-sulfanylethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptoethanol

> <PUBCHEM_IUPAC_NAME>
2-sulfanylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-sulfanylethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptoethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
DGVVWUTYPXICAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
78.013936

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
78.13344

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS)O

> <PUBCHEM_CACTVS_TPSA>
21.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
78.013936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$