KEGG   COMPOUND: C03098
Entry
C03098                      Compound                               
Name
Benzyl isothiocyanate
Formula
C8H7NS
Exact mass
149.0299
Mol weight
149.2129
Structure
Reaction
R04010
Enzyme
5.99.1.1
Other DBs
CAS: 622-78-6
PubChem: 5996
ChEBI: 17484
KNApSAcK: C00007675 C00032761
3DMET: B00542
NIKKAJI: J6.842J
LinkDB
KCF data

ATOM        10
            1   C8y C    28.3564  -19.3734
            2   C8x C    27.2328  -18.6712
            3   C8x C    28.3564  -20.7077
            4   C1b C    29.5502  -18.7414
            5   C8x C    26.0390  -19.3734
            6   C8x C    27.2328  -21.4099
            7   N2b N    30.6738  -19.3734
            8   C8x C    26.0390  -20.7077
            9   C0  C    32.1486  -18.6712
            10  S0  S    33.3610  -18.1112
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     6   8 2
            10    9  10 2

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