3-[(2-methoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylic acid

• ChemBase ID: 39640
• Molecular Formular: C8H8O4S2
• Molecular Mass: 232.27672
• Monoisotopic Mass: 231.98640074
• SMILES: c1(c(ccs1)SCC(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)CSc1ccsc1C(=O)O
• InChI: InChI=1S/C8H8O4S2/c1-12-6(9)4-14-5-2-3-13-7(5)8(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: KZWRGFMRINRZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(2-methoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(2-Methoxy-2-oxoethyl)sulfanyl]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD00663874
• PubChem SID: 161002947
• PubChem CID: 2765063

CALCULATED PROPERTIES

• Acid pKa: 3.269537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7272535
• LogD (pH = 7.4): -1.9479059
• Log P: 1.4844707
• Molar Refractivity: 53.9643 cm^3
• Polarizability: 20.836805 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%