2724626
 OpenBabel05082101102D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.8090   -0.3239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.0233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6180    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    0.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    1.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724626

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACyAYAAAAyEACBCAAADAIAgCBBIiBgAAIgIICKgERCAAAAggAAoiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-thienyl)ethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-thiophen-2-ylethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-thiophen-2-ylethanethiol

>  <PUBCHEM_IUPAC_NAME>
1-thiophen-2-ylethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-thiophen-2-ylethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-thienyl)ethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NCCCTQRHFVSOMP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
144.006743

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CS1)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CS1)S

>  <PUBCHEM_CACTVS_TPSA>
29.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.006743

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1  4  8
1  8  8
3  2  3
4  6  8
6  7  8
7  8  8

$$$$
