CAS 88511-34-6

4-Isothiocyanato-3-buten-2-one

Description:

4-Isothiocyanato-3-buten-2-one is an organic compound characterized by the presence of an isothiocyanate functional group attached to a butenone structure. This compound typically exhibits a yellow to brown color and has a pungent odor, which is common among isothiocyanates due to their reactivity and volatility. It is known for its potential biological activities, including antimicrobial and anticancer properties, making it of interest in pharmaceutical and agricultural research. The compound is soluble in organic solvents and may have limited solubility in water. Its reactivity is attributed to the isothiocyanate group, which can participate in various chemical reactions, including nucleophilic additions and substitutions. Safety precautions should be taken when handling this compound, as isothiocyanates can be irritants and may pose health risks upon exposure. Overall, 4-Isothiocyanato-3-buten-2-one is a notable compound in the field of organic chemistry, particularly for its potential applications in health and agriculture.

Formula: C₅H₅NOS

InChI: InChI=1S/C5H5NOS/c1-5(7)2-3-6-4-8/h2-3H,1H3

InChI key: InChIKey=FGPIRSYXHXKMHD-UHFFFAOYSA-N

SMILES: C(=CN=C=S)C(C)=O

Synonyms:

• Isothiocyanicacid, 3-oxo-1-butenyl ester (7CI)
• Isothiocyanic acid, 3-oxo-1-butenyl ester
• 4-Isothiocyanato-3-buten-2-one
• 3-Buten-2-one, 4-isothiocyanato-

3-Buten-2-one,4-isothiocyanato-

CAS: 88511-34-6

Formula: C₅H₅NOS

Molecular weight: 127.1643

Ref: IN-DA0048KA