16315
  -OEChem-11232512562D

 19 18  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    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
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
70.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACAAAAAAACAACBCAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(allyltrisulfanyl)prop-1-ene

> <PUBCHEM_IUPAC_CAS_NAME>
3-(prop-2-enyltrisulfanyl)-1-propene

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(prop-2-enyltrisulfanyl)prop-1-ene

> <PUBCHEM_IUPAC_NAME>
3-(prop-2-enyltrisulfanyl)prop-1-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(prop-2-enyltrisulfanyl)prop-1-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(allyltrisulfanyl)prop-1-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
UBAXRAHSPKWNCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
177.99446384

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10S3

> <PUBCHEM_MOLECULAR_WEIGHT>
178.3

> <PUBCHEM_SMILES>
C=CCSSSCC=C

> <PUBCHEM_CONNECTIVITY_SMILES>
C=CCSSSCC=C

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.99446384

> <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

$$$$
