5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 286258
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: c1(sc2c(c1)CC(CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)CCC(C2)(C)C
• InChI: InChI=1S/C11H14O2S/c1-11(2)4-3-8-7(6-11)5-9(14-8)10(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
• InChIKey: YEOUUQQDPYRPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid
• Synonyms: 5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD20319697
• PubChem SID: 180671789
• PubChem CID: 64417412

CALCULATED PROPERTIES

• Acid pKa: 3.369296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5985653
• LogD (pH = 7.4): 0.30499622
• Log P: 3.7154698
• Molar Refractivity: 56.6481 cm^3
• Polarizability: 21.507883 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 4.259

Product Information

• Purity: 95%