5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid

• ChemBase ID: 268634
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: c12sc(cc1CC(c1c2cccc1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)c1ccccc1C(C2)(C)C
• InChI: InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: PTOBLWZWMMBLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5,5-dimethyl-4H-naphtho[1,2-b]thiophene-2-carboxylic acid
• Synonyms: 5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11542782
• PubChem SID: 164324544
• PubChem CID: 29016559

CALCULATED PROPERTIES

• Acid pKa: 3.346464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1991503
• LogD (pH = 7.4): 0.9219878
• Log P: 4.337825
• Molar Refractivity: 72.4283 cm^3
• Polarizability: 28.751608 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 5.239

Product Information

• Purity: 95%