tert-butyl oxetan-3-ylidenemethanesulfinate

• ChemBase ID: 294944
• Molecular Formular: C8H14O3S
• Molecular Mass: 190.25996
• Monoisotopic Mass: 190.06636531
• SMILES: CC(C)(C)OS(=O)C=C1COC1
• Canonical SMILES: CC(OS(=O)C=C1COC1)(C)C
• InChI: InChI=1S/C8H14O3S/c1-8(2,3)11-12(9)6-7-4-10-5-7/h6H,4-5H2,1-3H3
• InChIKey: RSVTUOOXGAYTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl oxetan-3-ylidenemethanesulfinate
• IUPAC Traditional name: tert-butyl oxetan-3-ylidenemethanesulfinate
• Synonyms: 2-Propanesulfinamide, 2-methyl-N-3-oxetanylidene-

Database IDs

• CAS Number: 1158098-73-7
• PubChem SID: 180680475
• PubChem CID: 73994959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7385
• LogD (pH = 7.4): 0.7385
• Log P: 0.7385
• Molar Refractivity: 47.5283 cm^3
• Polarizability: 19.522562 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 97%