2,2-dihydroxy-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 66236
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: C(=O)(C(O)O)c1cccs1
• Canonical SMILES: OC(C(=O)c1cccs1)O
• InChI: InChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,6,8-9H
• InChIKey: QWJMABWHVYMFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2-dihydroxy-1-(thiophen-2-yl)ethanone
• Synonyms: 2-Thiopheneglyoxal hydrate

Database IDs

• CAS Number: 138380-43-5
• MDL Number: MFCD00666989
• PubChem SID: 162031975
• PubChem CID: 5118146

CALCULATED PROPERTIES

• Acid pKa: 10.390322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3377814
• LogD (pH = 7.4): 0.33734357
• Log P: 0.33778697
• Molar Refractivity: 36.2513 cm^3
• Polarizability: 14.096147 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%