2-(3,3-diethoxypropyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 242575
• Molecular Formular: C10H21NO4S
• Molecular Mass: 251.34304
• Monoisotopic Mass: 251.11912916
• SMILES: S1(=O)(=O)N(CCC(OCC)OCC)CCC1
• Canonical SMILES: CCOC(CCN1CCCS1(=O)=O)OCC
• InChI: InChI=1S/C10H21NO4S/c1-3-14-10(15-4-2)6-8-11-7-5-9-16(11,12)13/h10H,3-9H2,1-2H3
• InChIKey: QCUQVDIWOITYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-diethoxypropyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(3,3-diethoxypropyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(3,3-diethoxypropyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD18848722
• PubChem SID: 164298485
• PubChem CID: 63629136

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16857271
• LogD (pH = 7.4): 0.16857271
• Log P: 0.16857271
• Molar Refractivity: 61.6541 cm^3
• Polarizability: 25.19114 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%