(2Z)-6-hydroxy-7-methyl-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61358
• Molecular Formular: C14H10O3S
• Molecular Mass: 258.2924
• Monoisotopic Mass: 258.03506518
• SMILES: C\1(=C/c2sccc2)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: O=C1/C(=C/c2cccs2)/Oc2c1ccc(c2C)O
• InChI: InChI=1S/C14H10O3S/c1-8-11(15)5-4-10-13(16)12(17-14(8)10)7-9-3-2-6-18-9/h2-7,15H,1H3/b12-7-
• InChIKey: HFFHCUYHNNOYCW-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-methyl-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-methyl-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
• Synonyms: (2Z)-6-Hydroxy-7-methyl-2-(2-thienylmethylene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD10700274
• PubChem SID: 162027099
• PubChem CID: 33728656

CALCULATED PROPERTIES

• Acid pKa: 8.093098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3239121
• LogD (pH = 7.4): 3.2454276
• Log P: 3.3250117
• Molar Refractivity: 70.9583 cm^3
• Polarizability: 26.310556 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false