ethyl 2-methyl-2-[(5-nitropyridin-2-yl)sulfanyl]propanoate

• ChemBase ID: 43082
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: c1(cnc(cc1)SC(C)(C)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(Sc1ccc(cn1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C11H14N2O4S/c1-4-17-10(14)11(2,3)18-9-6-5-8(7-12-9)13(15)16/h5-7H,4H2,1-3H3
• InChIKey: TWIYSLJNLVAPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2-[(5-nitropyridin-2-yl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 2-methyl-2-[(5-nitropyridin-2-yl)sulfanyl]propanoate
• Synonyms: ethyl 2-methyl-2-[(5-nitro-2-pyridinyl)sulfanyl]propanoate; Ethyl 2-methyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-propanoate

Database IDs

• MDL Number: MFCD09152777
• PubChem SID: 162047845
• PubChem CID: 24213773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5891135
• LogD (pH = 7.4): 2.5891137
• Log P: 2.5891137
• Molar Refractivity: 69.2553 cm^3
• Polarizability: 26.25099 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%