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

• ChemBase ID: 25772
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: c1(sc2c(c1)CC(CC2)CC)C(=O)O
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)C(=O)O
• InChI: InChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
• InChIKey: NBTMCDUVHSBKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 590355-40-1
• MDL Number: MFCD03945870
• PubChem SID: 160989079
• PubChem CID: 2998934

CALCULATED PROPERTIES

• Acid pKa: 3.3694303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7432148
• LogD (pH = 7.4): 0.4495499
• Log P: 3.8599916
• Molar Refractivity: 56.774 cm^3
• Polarizability: 21.507862 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.269

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%