20362516
 OpenBabel05082101102D

 15 15  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    1.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20362516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
96.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAyAACBCAAAAAAAgABAACAAAAAgAAAAgAQAAAAAAAAAoAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-2,3-dihydrothiophene-3-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2,3-dihydrothiophene-3-thiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2,3-dihydrothiophene-3-thiol

>  <PUBCHEM_IUPAC_NAME>
5-methyl-2,3-dihydrothiophene-3-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2,3-dihydrothiophene-3-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2,3-dihydrothiophene-3-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8S2/c1-4-2-5(6)3-7-4/h2,5-6H,3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XMTPGJJWJZMORB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
132.006743

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(CS1)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(CS1)S

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.006743

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
3  2  3

$$$$
