1-(2-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 85443
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: s1c(ccc1)/C=C/C(=O)c1c(cccc1)O
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1cccs1
• InChI: InChI=1S/C13H10O2S/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H
• InChIKey: KROMWFWQAIFUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00175308
• PubChem SID: 162072559
• PubChem CID: 5355846

CALCULATED PROPERTIES

• Acid pKa: 8.192811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1487675
• LogD (pH = 7.4): 4.0852594
• Log P: 4.1496415
• Molar Refractivity: 65.7478 cm^3
• Polarizability: 24.58615 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true