3-(nitromethyl)thietane

• ChemBase ID: 799033
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: S1CC(C1)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC1CSC1
• InChI: InChI=1S/C4H7NO2S/c6-5(7)1-4-2-8-3-4/h4H,1-3H2
• InChIKey: MCMKGSVVGIRTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitromethyl)thietane
• IUPAC Traditional name: 3-(nitromethyl)thietane
• Synonyms: 3-(nitromethyl)thietane

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.7201581
• Log P: 0.7555942
• Molar Refractivity: 31.1929 cm^3
• Polarizability: 12.408963 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.469959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7551296

PROPERTIES

Product Information

• Purity: 98%