1-azido-4-methanesulfinylbutane

• ChemBase ID: 161035
• Molecular Formular: C5H11N3OS
• Molecular Mass: 161.22534
• Monoisotopic Mass: 161.06228299
• SMILES: CS(=O)CCCCN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCCCCS(=O)C
• InChI: InChI=1S/C5H11N3OS/c1-10(9)5-3-2-4-7-8-6/h2-5H2,1H3
• InChIKey: SCBWZMZIFFMINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-methanesulfinylbutane
• IUPAC Traditional name: 1-azido-4-methanesulfinylbutane
• Synonyms: (R)-1-Azido-4-(methylsulfinyl)-butane

Database IDs

• CAS Number: 155185-01-6
• PubChem SID: 162255170
• PubChem CID: 71313591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.66215724
• LogD (pH = 7.4): -0.66215724
• Log P: -0.5481116
• Molar Refractivity: 42.7924 cm^3
• Polarizability: 15.863583 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - A854530

Used in the preparation of (R)-Sulforaphane (S699105).