{4-[(2,4-dinitrophenyl)amino]phenyl}methanethiol

• ChemBase ID: 112405
• Molecular Formular: C13H11N3O4S
• Molecular Mass: 305.30914
• Monoisotopic Mass: 305.04702685
• SMILES: [O-][N+](=O)c1ccc(Nc2ccc(CS)cc2)c(c1)[N+](=O)[O-]
• Canonical SMILES: SCc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O4S/c17-15(18)11-5-6-12(13(7-11)16(19)20)14-10-3-1-9(8-21)2-4-10/h1-7,14,21H,8H2
• InChIKey: OVWVWCUVNBJSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,4-dinitrophenyl)amino]phenyl}methanethiol
• IUPAC Traditional name: {4-[(2,4-dinitrophenyl)amino]phenyl}methanethiol
• Synonyms: 2',4'-DINITRO-4-MERCAPTOMETHYL DIPHENYLAMINE

Database IDs

• PubChem SID: 162106683
• PubChem CID: 25021582

CALCULATED PROPERTIES

• Acid pKa: 9.931159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0771446
• LogD (pH = 7.4): 5.075975
• Log P: 5.0771594
• Molar Refractivity: 82.0381 cm^3
• Polarizability: 29.733732 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223768

MP Biomedicals Rare Chemical collection