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

• ChemBase ID: 285461
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S1(=O)(=O)N(C2CCC(N)CC2)CCC1
• Canonical SMILES: NC1CCC(CC1)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H18N2O2S/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13/h8-9H,1-7,10H2
• InChIKey: VFTHSCUBKVMHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminocyclohexyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(4-aminocyclohexyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(4-aminocyclohexyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD12107087
• PubChem SID: 180670992
• PubChem CID: 43653698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7643929
• LogD (pH = 7.4): -3.3110979
• Log P: -0.74160314
• Molar Refractivity: 55.2217 cm^3
• Polarizability: 22.71299 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.583

Product Information

• Purity: 95%