Marvin  09040809592D          

 10 10  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  5  2  0  0  0  0
  6  2  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <ID>
CHEBI:17484

> <NAME>
benzyl isothiocyanate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3054; CHEBI:13889; CHEBI:22745

> <SYNONYM>
Isothiocyanic acid, benzyl ester; Benzylsenfoel; benzyl isothiocyanate; Benzyl isothiocyanate; alpha-isothiocyanatotoluene

> <IUPAC_NAME>
(isothiocyanatomethyl)benzene

> <FORMULA>
C8H7NS

> <MASS>
149.21392

> <MONOISOTOPIC_MASS>
149.02992

> <CHARGE>
0

> <SMILES>
S=C=NCc1ccccc1

> <INCHI>
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

> <INCHIKEY>
MDKCFLQDBWCQCV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
386135

> <CAS_REGISTRY_NUMBER>
622-78-6

> <CHEMIDPLUS>
622-78-6

> <KEGG_COMPOUND_ACCESSION>
C03098

> <KNAPSACK_ACCESSION>
C00007675

> <NIST_CHEMISTRY_WEBBOOK>
622-78-6

$$$$