5-acetyl-2-hydroxy-4-methylthiophene-3-carbonitrile

• ChemBase ID: 248112
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: c1(c(sc(c1C)C(=O)C)O)C#N
• Canonical SMILES: N#Cc1c(O)sc(c1C)C(=O)C
• InChI: InChI=1S/C8H7NO2S/c1-4-6(3-9)8(11)12-7(4)5(2)10/h11H,1-2H3
• InChIKey: ZGOZJDITBOCFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-hydroxy-4-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-hydroxy-4-methylthiophene-3-carbonitrile
• Synonyms: 5-acetyl-2-hydroxy-4-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 120456-32-8
• MDL Number: MFCD06660524
• PubChem SID: 164304022
• PubChem CID: 4962077

CALCULATED PROPERTIES

• Acid pKa: 4.834548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0191231
• LogD (pH = 7.4): 0.41337192
• Log P: 1.675723
• Molar Refractivity: 45.2543 cm^3
• Polarizability: 17.017965 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%