66060
  -OEChem-11242522132D

 28 27  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
    3.7321    0.2500    0.0000 S   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
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAADACAQAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(tert-butyldisulfanyl)-2-methyl-propane

> <PUBCHEM_IUPAC_CAS_NAME>
2-(tert-butyldisulfanyl)-2-methylpropane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(<I>tert</I>-butyldisulfanyl)-2-methylpropane

> <PUBCHEM_IUPAC_NAME>
2-(tert-butyldisulfanyl)-2-methylpropane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(tert-butyldisulfanyl)-2-methyl-propane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(tert-butyldisulfanyl)-2-methyl-propane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
BKCNDTDWDGQHSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
178.08499292

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18S2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.4

> <PUBCHEM_SMILES>
CC(C)(C)SSC(C)(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(C)SSC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
50.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.08499292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
