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

• ChemBase ID: 244594
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: [N+](=O)(c1c(SCC(=O)CC)cccc1)[O-]
• Canonical SMILES: CCC(=O)CSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO3S/c1-2-8(12)7-15-10-6-4-3-5-9(10)11(13)14/h3-6H,2,7H2,1H3
• InChIKey: BHAQSZZVPXHYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16167319
• PubChem SID: 164300504
• PubChem CID: 62040865

CALCULATED PROPERTIES

• Acid pKa: 18.402075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.738258
• LogD (pH = 7.4): 2.738258
• Log P: 2.738258
• Molar Refractivity: 60.5518 cm^3
• Polarizability: 22.704468 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.262

Product Information

• Purity: 95%