ethyl 2-[(2-nitrophenyl)sulfanyl]acetate

• ChemBase ID: 91138
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: [N+](=O)(c1c(cccc1)SCC(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)CSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4S/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3
• InChIKey: IRJBUPPYBALQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-nitrophenyl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(2-nitrophenyl)sulfanyl]acetate
• Synonyms: Ethyl 2-nitrophenylmercaptoacetate 97%

Database IDs

• MDL Number: MFCD02976180
• PubChem SID: 162077842
• PubChem CID: 798528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2107985
• LogD (pH = 7.4): 2.2107985
• Log P: 2.2107985
• Molar Refractivity: 61.8915 cm^3
• Polarizability: 23.43582 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant