3-methyl-3-nitrothietane

• ChemBase ID: 65274
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: C1(CSC1)(C)[N+](=O)[O-]
• Canonical SMILES: CC1(CSC1)[N+](=O)[O-]
• InChI: InChI=1S/C4H7NO2S/c1-4(5(6)7)2-8-3-4/h2-3H2,1H3
• InChIKey: RSGMGMVQGDWQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-nitrothietane
• IUPAC Traditional name: 3-methyl-3-nitrothietane
• Synonyms: 3-Methyl-3-nitrothietane

Database IDs

• CAS Number: 66810-29-5
• MDL Number: MFCD18325186
• PubChem SID: 162031013
• PubChem CID: 12457168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72103715
• LogD (pH = 7.4): 0.72103715
• Log P: 0.72103715
• Molar Refractivity: 32.2561 cm^3
• Polarizability: 12.410339 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%