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

• ChemBase ID: 25773
• Molecular Formular: C13H18O2S
• Molecular Mass: 238.34582
• Monoisotopic Mass: 238.10275082
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C13H18O2S/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
• InChIKey: VDSYCTWGBTXSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 126231-22-9
• MDL Number: MFCD03944846
• PubChem SID: 160989080
• PubChem CID: 3810089

CALCULATED PROPERTIES

• Acid pKa: 3.3694127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3302643
• LogD (pH = 7.4): 1.0366119
• Log P: 4.4470577
• Molar Refractivity: 65.7977 cm^3
• Polarizability: 25.176926 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 5.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%