6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 25745
• Molecular Formular: C14H20O2S
• Molecular Mass: 252.3724
• Monoisotopic Mass: 252.11840088
• SMILES: c1(c2c(sc1)CC(C(CC)(C)C)CC2)C(=O)O
• Canonical SMILES: CCC(C1CCc2c(C1)scc2C(=O)O)(C)C
• InChI: InChI=1S/C14H20O2S/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h8-9H,4-7H2,1-3H3,(H,15,16)
• InChIKey: WWUGTZPJDPJNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 6-(1,1-Dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD03419871
• PubChem SID: 160989052
• PubChem CID: 25218922

CALCULATED PROPERTIES

• Acid pKa: 3.537907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8039842
• LogD (pH = 7.4): 1.3954724
• Log P: 4.7591867
• Molar Refractivity: 70.6146 cm^3
• Polarizability: 27.008657 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false