57350395
  CDK     0910211425

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.7935   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    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
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    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
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2  9  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:179845

> <NAME>
(+/-)-3-(Methylthio)heptanal

> <STAR>
2

> <IUPAC_NAME>
3-methylsulanylheptanal

> <FORMULA>
C8H16OS

> <MASS>
160.280

> <MONOISOTOPIC_MASS>
160.09219

> <CHARGE>
0

> <SMILES>
S(C(CCCC)CC=O)C

> <INCHI>
InChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3

> <INCHIKEY>
RQOSXGWCILNIKB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
51755-70-5

> <CHEMIDPLUS>
51755-70-5

$$$$