3-(prop-2-ene-1-sulfinyl)prop-1-ene

• ChemBase ID: 75051
• Molecular Formular: C6H10OS
• Molecular Mass: 130.208
• Monoisotopic Mass: 130.04523594
• SMILES: S(=O)(CC=C)CC=C
• Canonical SMILES: C=CCS(=O)CC=C
• InChI: InChI=1S/C6H10OS/c1-3-5-8(7)6-4-2/h3-4H,1-2,5-6H2
• InChIKey: XYGIHYNABFJESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-ene-1-sulfinyl)prop-1-ene
• IUPAC Traditional name: 3-(prop-2-ene-1-sulfinyl)prop-1-ene
• Synonyms: Diallylsulphone

Database IDs

• MDL Number: MFCD08445508
• PubChem SID: 162039969
• PubChem CID: 161032

CALCULATED PROPERTIES

• Acid pKa: 18.102673
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.35901242
• LogD (pH = 7.4): 0.35901242
• Log P: 0.35901242
• Molar Refractivity: 38.9952 cm^3
• Polarizability: 14.915219 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true