4-(3-aminophenyl)-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 263221
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S1(=O)(=O)CCN(c2cc(N)ccc2)CC1
• Canonical SMILES: Nc1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H14N2O2S/c11-9-2-1-3-10(8-9)12-4-6-15(13,14)7-5-12/h1-3,8H,4-7,11H2
• InChIKey: AABYCBJQCOPZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(3-aminophenyl)-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 4-(3-aminophenyl)-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD09757560
• PubChem SID: 164319131
• PubChem CID: 43164159

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15476021
• LogD (pH = 7.4): -0.08819845
• Log P: -0.087279476
• Molar Refractivity: 60.7888 cm^3
• Polarizability: 23.436378 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.595

Product Information

• Purity: 95%