93987
  CDK     0512222200

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3645   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 11  3  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:191654

> <NAME>
9-(Methylthio)nonanenitrile

> <STAR>
2

> <IUPAC_NAME>
9-methylsulanylnonanenitrile

> <FORMULA>
C10H19NS

> <MASS>
185.330

> <MONOISOTOPIC_MASS>
185.12382

> <CHARGE>
0

> <SMILES>
S(CCCCCCCCC#N)C

> <INCHI>
InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3

> <INCHIKEY>
KQKRRHTVZQEXBX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
58214-94-1

> <CHEMIDPLUS>
58214-94-1

$$$$