2-(4-aminophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 122767
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S1(=O)(=O)N(c2ccc(N)cc2)CCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H12N2O2S/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13/h2-5H,1,6-7,10H2
• InChIKey: BISNTORNTSHTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(4-aminophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(4-aminophenyl)isothiazolidine 1,1-dioxide; 4-(1,1-dioxidoisothiazolidin-2-yl)aniline

Database IDs

• CAS Number: 90556-91-5
• MDL Number: MFCD09057595
• PubChem SID: 162217120
• PubChem CID: 11816685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24265648
• LogD (pH = 7.4): -0.21855704
• Log P: -0.21824087
• Molar Refractivity: 55.3585 cm^3
• Polarizability: 21.589872 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%; 95+%