(4-aminophenyl)(imino)methyl-λ6-sulfanone

• ChemBase ID: 238030
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: S(=N)(=O)(c1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=N)C
• InChI: InChI=1S/C7H10N2OS/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3
• InChIKey: NOVPSHLSKWPHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminophenyl)(imino)methyl-λ^6-sulfanone
• IUPAC Traditional name: (4-aminophenyl)(imino)methyl-λ^6-sulfanone
• Synonyms: 4-[imino(methane)sulfinyl]aniline

Database IDs

• MDL Number: MFCD22375330
• PubChem SID: 164293940
• PubChem CID: 59674054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.005781292
• LogD (pH = 7.4): -0.0027488782
• Log P: -0.0027100823
• Molar Refractivity: 45.8837 cm^3
• Polarizability: 18.107761 Å^3
• Polar Surface Area: 66.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.765

Product Information

• Purity: 95%