1-S-[(1E)-2-Methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
[CAS# 499-24-1]

Identification

• Name: 1-S-[(1E)-2-Methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
• Synonyms: 1-methylpropylglucosinolate; 1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-β-D-glucopyranose; glucocochlearin
• Molecular Formula: C₁₁H₂₀NO₉S₂
• Molecular Weight: 374.41
• CAS Registry Number: 499-24-1
• SMILES: CCC(C)C(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
• InChI: 1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t5?,6-,7-,8+,9-,11+/m1/s1
• InChIKey: TUSWQPFNQXCPGB-FUYPYFFWSA-M

Properties

• Density: 1.71g/cm³ (Cal.)