2-[5-(2-phenylethyl)thiophen-2-yl]acetic acid

• ChemBase ID: 310641
• Molecular Formular: C14H14O2S
• Molecular Mass: 246.32476
• Monoisotopic Mass: 246.07145069
• SMILES: c1(sc(cc1)CCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(s1)CCc1ccccc1
• InChI: InChI=1S/C14H14O2S/c15-14(16)10-13-9-8-12(17-13)7-6-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,15,16)
• InChIKey: TUUNBULLUWGHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-phenylethyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(2-phenylethyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(2-phenylethyl)-2-thienyl]acetic acid

Database IDs

• CAS Number: 413574-94-4
• MDL Number: MFCD00554345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4713647
• LogD (pH = 7.4): 1.7023954
• Log P: 4.1926775
• Molar Refractivity: 68.5318 cm^3
• Polarizability: 26.291191 Å^3
• Polar Surface Area: 37.3 Å^2