Marvin  06141315322D          

  6  5  0  0  0  0            999 V2000
   13.3301  -12.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301  -13.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301  -11.1808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747  -14.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0265  -13.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1783  -14.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  6  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <ID>
CHEBI:73224

> <NAME>
allyl isothiocyanate

> <DEFINITION>
An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi.

> <STAR>
3

> <SYNONYM>
volatile oil of mustard; volatile mustard oil; Senf oel; oleum sinapis; oil of mustard; Mustard oil; isothiocyanic acid allyl ester; isothiocyanate d'allyle; Allylsenfoel; allyl mustard oil; allyl isothiocyanate; allyl isosulfocyanate; AITC; AIT; 3-Isothiocyanato-1-propene; 3-isothiocyanato-1-propene; 2-propenyl isothiocyanate

> <IUPAC_NAME>
3-isothiocyanatoprop-1-ene

> <FORMULA>
C4H5NS

> <MASS>
99.15400

> <MONOISOTOPIC_MASS>
99.01427

> <CHARGE>
0

> <SMILES>
C=CCN=C=S

> <INCHI>
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

> <INCHIKEY>
ZOJBYZNEUISWFT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
57-06-7

> <REAXYS_REGISTRY_NUMBER>
773748

> <CHEMIDPLUS>
57-06-7

> <KEGG_COMPOUND_ACCESSION>
C19317

> <KEGG_DRUG_ACCESSION>
D02818

> <NIST_CHEMISTRY_WEBBOOK>
57-06-7

> <WIKIPEDIA_ACCESSION>
Allyl_isothiocyanate

> <PUBMED_CITATION>
20174640; 21237300; 21711355; 22093285; 22104119; 22131350; 22265303; 23008020; 23072699; 23212023; 23470258; 23535540; 23757176

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