2-[4-(2H3)methanesulfinyl(4,4-2H2)butyl]-1,3-dioxolane

• ChemBase ID: 174261
• Molecular Formular: C8H16O3S
• Molecular Mass: 192.27584
• Monoisotopic Mass: 192.08201537
• SMILES: C1OC(OC1)CCCCS(=O)C
• Canonical SMILES: CS(=O)CCCCC1OCCO1
• InChI: InChI=1S/C8H16O3S/c1-12(9)7-3-2-4-8-10-5-6-11-8/h8H,2-7H2,1H3
• InChIKey: XFHPUBUTQBXBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(^2H₃)methanesulfinyl(4,4-^2H₂)butyl]-1,3-dioxolane
• IUPAC Traditional name: 2-[4-(^2H₃)methanesulfinyl(4,4-^2H₂)butyl]-1,3-dioxolane
• Synonyms: 2-[4-(Methylsulfinyl)butyl]-1,3-dioxolane-d5

Database IDs

• PubChem SID: 164230171
• PubChem CID: 71750563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4020847
• LogD (pH = 7.4): -0.4020847
• Log P: -0.4020847
• Molar Refractivity: 49.7746 cm^3
• Polarizability: 19.769983 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless Solid

DETAILS

Toronto Research Chemicals - M326622

Intermediate in the synthesis of labelled Glucoraphanin.