3-methyl-3-(thiophen-3-yl)oxolane-2,5-dione

• ChemBase ID: 236133
• Molecular Formular: C9H8O3S
• Molecular Mass: 196.22302
• Monoisotopic Mass: 196.01941512
• SMILES: C1(=O)C(c2cscc2)(CC(=O)O1)C
• Canonical SMILES: O=C1OC(=O)C(C1)(C)c1cscc1
• InChI: InChI=1S/C9H8O3S/c1-9(6-2-3-13-5-6)4-7(10)12-8(9)11/h2-3,5H,4H2,1H3
• InChIKey: IWIVBDULZYFZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(thiophen-3-yl)oxolane-2,5-dione
• IUPAC Traditional name: 3-methyl-3-(thiophen-3-yl)oxolane-2,5-dione
• Synonyms: 3-methyl-3-(thiophen-3-yl)oxolane-2,5-dione

Database IDs

• MDL Number: MFCD16671397
• PubChem SID: 164292043
• PubChem CID: 62089626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7489356
• LogD (pH = 7.4): 1.7489356
• Log P: 1.7489356
• Molar Refractivity: 46.6079 cm^3
• Polarizability: 18.379948 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%