(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one

• ChemBase ID: 232566
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: C\1(=C/C(=O)C(C)(C)C)/N(C(=O)CS1)C
• Canonical SMILES: CN1C(=O)CS/C/1=C/C(=O)C(C)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)7(12)5-9-11(4)8(13)6-14-9/h5H,6H2,1-4H3/b9-5+
• InChIKey: MFJKQOSKZHFFRG-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one
• Synonyms: (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD04615275
• PubChem SID: 164288476
• PubChem CID: 2470556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0456388
• LogD (pH = 7.4): 2.0456388
• Log P: 2.0456388
• Molar Refractivity: 68.1656 cm^3
• Polarizability: 22.549358 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%