(acetyloxy)(thiophen-2-yl)methyl acetate

• ChemBase ID: 86109
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: O(C(c1cccs1)OC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OC(c1cccs1)OC(=O)C
• InChI: InChI=1S/C9H10O4S/c1-6(10)12-9(13-7(2)11)8-4-3-5-14-8/h3-5,9H,1-2H3
• InChIKey: XNPWFMLVWGWHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)(thiophen-2-yl)methyl acetate
• IUPAC Traditional name: (acetyloxy)(thiophen-2-yl)methyl acetate
• Synonyms: (acetyloxy)(thiophen-2-yl)methyl acetate; (acetyloxy)(2-thienyl)methyl acetate

Database IDs

• CAS Number: 63011-97-2
• MDL Number: MFCD00220944
• PubChem SID: 162073225
• PubChem CID: 2797620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6368043
• LogD (pH = 7.4): 1.6368043
• Log P: 1.6368043
• Molar Refractivity: 49.0967 cm^3
• Polarizability: 19.83778 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%