2-(thiophen-2-yl)-4H-benzo[h]chromen-4-one

• ChemBase ID: 16106
• Molecular Formular: C17H10O2S
• Molecular Mass: 278.3251
• Monoisotopic Mass: 278.04015056
• SMILES: c12oc(cc(=O)c1ccc1c2cccc1)c1sccc1
• Canonical SMILES: O=c1cc(oc2c1ccc1c2cccc1)c1cccs1
• InChI: InChI=1S/C17H10O2S/c18-14-10-15(16-6-3-9-20-16)19-17-12-5-2-1-4-11(12)7-8-13(14)17/h1-10H
• InChIKey: RGZQCLTUFZUGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-4H-benzo[h]chromen-4-one
• IUPAC Traditional name: 2-(thiophen-2-yl)benzo[h]chromen-4-one
• Synonyms: 2-Thiophen-2-yl-benzo[h]chromen-4-one

Database IDs

• MDL Number: MFCD06801316
• PubChem SID: 160979413
• PubChem CID: 3163533

CALCULATED PROPERTIES

• Acid pKa: 14.365356
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.869743
• LogD (pH = 7.4): 3.869743
• Log P: 3.8697433
• Molar Refractivity: 80.3113 cm^3
• Polarizability: 31.453236 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false