61662
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.9646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61662

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASg0AKyBIAABEiIAKhSgAICCAAkIBAIiAFGCMgMJjKkNR6CGSCkwBEIqYaIBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
S-methyl furan-2-carbothioate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-furancarbothioic acid S-methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-methyl furan-2-carbothioate

>  <PUBCHEM_IUPAC_NAME>
S-methyl furan-2-carbothioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-methyl furan-2-carbothioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2-carbothioic acid S-methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ISKUAGFDTRLBHG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
142.008851

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSC(=O)C1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC(=O)C1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.008851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2  4  8
2  8  8
4  5  8
5  6  8
6  8  8

$$$$
