1-[(2-nitrophenyl)sulfanyl]propan-2-one

• ChemBase ID: 245153
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: [N+](=O)(c1c(SCC(=O)C)cccc1)[O-]
• Canonical SMILES: CC(=O)CSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
• InChIKey: AGNNBHMFRWKZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-nitrophenyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(2-nitrophenyl)sulfanyl]propan-2-one
• Synonyms: 1-[(2-nitrophenyl)sulfanyl]propan-2-one

Database IDs

• MDL Number: MFCD00024252
• PubChem SID: 164301063
• PubChem CID: 822986

CALCULATED PROPERTIES

• Acid pKa: 18.414297
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.037722
• LogD (pH = 7.4): 2.037722
• Log P: 2.037722
• Molar Refractivity: 55.9249 cm^3
• Polarizability: 20.872458 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%