75664
 OpenBabel05082101102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7601   -1.4571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.8907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75664

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
63.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACyAYAAAAyEACBCAAADAIAgCBBIiBgAAIgIICKgEBCAAAAggAAoiAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylthiophene-3-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-thiophenethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylthiophene-3-thiol

>  <PUBCHEM_IUPAC_NAME>
2-methylthiophene-3-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylthiophene-3-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylthiophene-3-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AQXLMAYNBMTBHD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
129.991093

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CS1)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CS1)S

>  <PUBCHEM_CACTVS_TPSA>
29.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.991093

>  <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

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

$$$$
