(E)-N-[5-(2H3)methanesulfinyl(5,5-2H2)pentylidene]hydroxylamine

• ChemBase ID: 174259
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: C(CCCS(=O)C)/C=N/O
• Canonical SMILES: O/N=C/CCCCS(=O)C
• InChI: InChI=1S/C6H13NO2S/c1-10(9)6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+
• InChIKey: VEGNBEIQGHBSNM-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[5-(^2H₃)methanesulfinyl(5,5-^2H₂)pentylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[5-(^2H₃)methanesulfinyl(5,5-^2H₂)pentylidene]hydroxylamine
• Synonyms: 5-Methylsulfinyl-pentanal-d5 Oxime

Database IDs

• PubChem SID: 164230169
• PubChem CID: 71750561

CALCULATED PROPERTIES

• Acid pKa: 10.478376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9569975
• LogD (pH = 7.4): -0.9569544
• Log P: -0.95658696
• Molar Refractivity: 43.7339 cm^3
• Polarizability: 16.84025 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Blue Syrup

DETAILS

Toronto Research Chemicals - M326617

Intermediate in the synthesis of labelled Glucoraphanin.