54452434
  -OEChem-05072410272D

 24 24  0     1  0  0  0  0  0999 V2000
    2.8660   -3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54452434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgYACAAACBak0CKwBoAABgSAACBCAAACCAAgJQAIiAAGCogNNiKFMxqCOCCkwBELqAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenoxy)-3-sulfanyl-propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenoxy)-3-mercapto-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenoxy)-3-sulfanylpropan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenoxy)-3-sulfanylpropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chloranylphenoxy)-3-sulfanyl-propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenoxy)-3-mercapto-propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11ClO2S/c10-7-1-3-9(4-2-7)12-5-8(11)6-13/h1-4,8,11,13H,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
WVWIWCIUPSDEMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
218.0168285

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11ClO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
218.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1OCC(CS)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1OCC(CS)O)Cl

> <PUBCHEM_CACTVS_TPSA>
30.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.0168285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  12  8
11  13  8
12  13  8
5  4  3
8  10  8
8  9  8
9  11  8

$$$$