2-(5-methyl-1-benzothiophen-3-yl)acetic acid

• ChemBase ID: 240090
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: c1(c2c(sc1)ccc(c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1csc2c1cc(C)cc2
• InChI: InChI=1S/C11H10O2S/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)
• InChIKey: KYZMXUFJGWTSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1-benzothiophen-3-yl)acetic acid
• IUPAC Traditional name: (5-methyl-1-benzothiophen-3-yl)acetic acid
• Synonyms: 2-(5-methyl-1-benzothiophen-3-yl)acetic acid

Database IDs

• MDL Number: MFCD01663450
• PubChem SID: 164296000
• PubChem CID: 121186

CALCULATED PROPERTIES

• Acid pKa: 5.103256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4575462
• LogD (pH = 7.4): 0.7262067
• Log P: 3.0004404
• Molar Refractivity: 55.7469 cm^3
• Polarizability: 22.440628 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.943

Product Information

• Purity: 95%