(2Z)-6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61340
• Molecular Formular: C14H10O3S
• Molecular Mass: 258.2924
• Monoisotopic Mass: 258.03506518
• SMILES: C\1(=C\c2c(ccs2)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1sccc1C)/C2=O
• InChI: InChI=1S/C14H10O3S/c1-8-4-5-18-13(8)7-12-14(16)10-3-2-9(15)6-11(10)17-12/h2-7,15H,1H3/b12-7-
• InChIKey: SZZAJUGQEAOCBX-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
• Synonyms: (2Z)-6-hydroxy-2-[(3-methylthien-2-yl)methylene]-1-benzofuran-3(2H)-one; (2Z)-6-Hydroxy-2-[(3-methyl-2-thienyl)methylene]-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04169593
• PubChem SID: 162027081
• PubChem CID: 941927

CALCULATED PROPERTIES

• Acid pKa: 7.6504517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.321973
• LogD (pH = 7.4): 3.1331258
• Log P: 3.3250117
• Molar Refractivity: 70.9583 cm^3
• Polarizability: 26.301867 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.162

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%