2-(nitromethylidene)-1,3-thiazinane

• ChemBase ID: 235263
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: [N+](=O)(/C=C\1/NCCCS1)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C\1/NCCCS1
• InChI: InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2
• InChIKey: LZTIMERBDGGAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(nitromethylidene)-1,3-thiazinane
• IUPAC Traditional name: 2-(nitromethylidene)-1,3-thiazinane
• Synonyms: 2-(nitromethylidene)-1,3-thiazinane

Database IDs

• MDL Number: MFCD00219365
• PubChem SID: 164291173
• PubChem CID: 6524654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6924373
• LogD (pH = 7.4): 0.69245774
• Log P: 0.69245803
• Molar Refractivity: 49.6917 cm^3
• Polarizability: 15.159792 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.253

Product Information

• Purity: 95%