methyl 4H,5H-naphtho[1,2-b]thiophene-2-carboxylate

• ChemBase ID: 40280
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: c12sc(cc1CCc1c2cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)c1ccccc1CC2
• InChI: InChI=1S/C14H12O2S/c1-16-14(15)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3
• InChIKey: UYQCQEAAPIETRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H,5H-naphtho[1,2-b]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4H,5H-naphtho[1,2-b]thiophene-2-carboxylate
• Synonyms: Methyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01569124
• PubChem SID: 162045043
• PubChem CID: 2763430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0966525
• LogD (pH = 7.4): 4.0966525
• Log P: 4.0966525
• Molar Refractivity: 68.1737 cm^3
• Polarizability: 27.16645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 88 °C; 85-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%