18635
  -OEChem-04232422202D

 14 13  0     0  0  0  0  0  0999 V2000
    2.8660    0.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
36.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCAAAAAAgIAAgQgAAAAAAAABAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylsulfanylpropanal

> <PUBCHEM_IUPAC_CAS_NAME>
3-(methylthio)propanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylsulfanylpropanal

> <PUBCHEM_IUPAC_NAME>
3-methylsulfanylpropanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylsulfanylpropanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methylthio)propionaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CLUWOWRTHNNBBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
104.02958605

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8OS

> <PUBCHEM_MOLECULAR_WEIGHT>
104.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC=O

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.02958605

> <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

$$$$