20146087
  -OEChem-04252401502D

 37 38  0     1  0  0  0  0  0999 V2000
    4.0981    3.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20146087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIABgAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAAAAAAAHgQAAAAACCjFQASCAAMAAAgIAAAAEAAAAABAABAAAAAIAAAAAAIggAAEAAAABgCAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethyl-carbamothioate

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-N-ethylcarbamothioic acid S-(2-thiiranylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-(thiiran-2-ylmethyl) <I>N</I>-cyclohexyl-<I>N</I>-ethylcarbamothioate

> <PUBCHEM_IUPAC_NAME>
S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethylcarbamothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethyl-carbamothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-N-ethyl-thiocarbamic acid S-(thiiran-2-ylmethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21NOS2/c1-2-13(10-6-4-3-5-7-10)12(14)16-9-11-8-15-11/h10-11H,2-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PGYUHGMQDGIHFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
259.10645664

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21NOS2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1CCCCC1)C(=O)SCC2CS2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1CCCCC1)C(=O)SCC2CS2

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.10645664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  15  3

$$$$