3-{[3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

• ChemBase ID: 125660
• Molecular Formular: C9H14OS3
• Molecular Mass: 234.40186
• Monoisotopic Mass: 234.02067807
• SMILES: O=S(C/C=C/SSCC=C)CC=C
• Canonical SMILES: C=CCSS/C=C/CS(=O)CC=C
• InChI: InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2
• InChIKey: IXELFRRANAOWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
• IUPAC Traditional name: 3-{[3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
• Synonyms: Ajoene

Database IDs

• CAS Number: 92285-01-3
• PubChem SID: 162220010
• PubChem CID: 5386591
• CHEMBL: 122890
• Chemspider ID: 4533332
• Wikipedia Title: Ajoene

CALCULATED PROPERTIES

• Acid pKa: 16.013182
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6583815
• LogD (pH = 7.4): 1.6583815
• Log P: 1.6583815
• Molar Refractivity: 69.0037 cm^3
• Polarizability: 26.371637 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true