6263
  -OEChem-04192420242D

 16 15  0     0  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
45.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACCAAAAAAoAAAAAAEBAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethylsulfinylethane

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethylsulfinylethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethylsulfinylethane

> <PUBCHEM_IUPAC_NAME>
1-ethylsulfinylethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethylsulfinylethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethylsulfinylethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CCAFPWNGIUBUSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
106.04523611

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10OS

> <PUBCHEM_MOLECULAR_WEIGHT>
106.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)CC

> <PUBCHEM_CACTVS_TPSA>
36.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.04523611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$