3-(nitromethylidene)thietane

• ChemBase ID: 799032
• Molecular Formular: C4H5NO2S
• Molecular Mass: 131.153
• Monoisotopic Mass: 131.00409941
• SMILES: S1CC(=C[N+](=O)[O-])C1
• Canonical SMILES: [O-][N+](=O)C=C1CSC1
• InChI: InChI=1S/C4H5NO2S/c6-5(7)1-4-2-8-3-4/h1H,2-3H2
• InChIKey: KJFVMWYLOSMENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitromethylidene)thietane
• IUPAC Traditional name: 3-(nitromethylidene)thietane
• Synonyms: 3-(nitromethylene)thietane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6551407
• LogD (pH = 7.4): 0.6551407
• Log P: 0.6551407
• Molar Refractivity: 31.248 cm^3
• Polarizability: 12.1598835 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%