3-(2-aminocyclohexyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 117484
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: N1(C(=O)SCC1=O)C1C(N)CCCC1
• Canonical SMILES: NC1CCCCC1N1C(=O)CSC1=O
• InChI: InChI=1S/C9H14N2O2S/c10-6-3-1-2-4-7(6)11-8(12)5-14-9(11)13/h6-7H,1-5,10H2
• InChIKey: LWVRJTJZSHJMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminocyclohexyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-aminocyclohexyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-aminocyclohexyl)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD16661066
• PubChem SID: 162089994
• PubChem CID: 17591359

CALCULATED PROPERTIES

• Acid pKa: 18.07242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4189851
• LogD (pH = 7.4): -1.4380966
• Log P: 0.56339693
• Molar Refractivity: 54.4695 cm^3
• Polarizability: 21.799078 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.903

Product Information

• Purity: 95+%
• Salt Data: HCl