1127
  -OEChem-11232513002D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
22.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydrothiophene

> <PUBCHEM_IUPAC_CAS_NAME>
thiolane

> <PUBCHEM_IUPAC_NAME_MARKUP>
thiolane

> <PUBCHEM_IUPAC_NAME>
thiolane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
thiolane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrahydrothiophene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
RAOIDOHSFRTOEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
88.03467143

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8S

> <PUBCHEM_MOLECULAR_WEIGHT>
88.17

> <PUBCHEM_SMILES>
C1CCSC1

> <PUBCHEM_CONNECTIVITY_SMILES>
C1CCSC1

> <PUBCHEM_CACTVS_TPSA>
25.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.03467143

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$
