Ketcher 10231714522D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
   11.7213   -3.5632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5156   -3.0632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7836   -4.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3194   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1854   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4534   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0516   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5874   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9176   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6496   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0     0  0
  1  9  1  0     0  0
  1 11  1  0     0  0
  2 12  2  0     0  0
  4 10  1  0     0  0
  4 12  2  0     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
M  END
> <ID>
CHEBI:138799

> <NAME>
1-isothiocyanato-6-(methylsulfinyl)hexane

> <STAR>
2

> <SYNONYM>
6-(methylsulfinyl)hexyl isothiocyanate

> <FORMULA>
C8H15NOS2

> <MASS>
205.343

> <MONOISOTOPIC_MASS>
205.05951

> <CHARGE>
0

> <SMILES>
S(=O)(CCCCCCN=C=S)C

> <INCHI>
InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3

> <INCHIKEY>
XQZVZULJKVALRI-UHFFFAOYSA-N

$$$$