5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 86084
• Molecular Formular: C6H6O2S2
• Molecular Mass: 174.24064
• Monoisotopic Mass: 173.98092143
• SMILES: s1c(ccc1SC)C(=O)O
• Canonical SMILES: CSc1ccc(s1)C(=O)O
• InChI: InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: FWFWUSLBIIIIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 5-(Methylsulphanyl)thiophene-2-carboxylic acid; 5-(Methylthio)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 20873-58-9
• MDL Number: MFCD00173742
• PubChem SID: 162073200
• PubChem CID: 714372

CALCULATED PROPERTIES

• Acid pKa: 3.34413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19702575
• LogD (pH = 7.4): -1.0784498
• Log P: 2.3379233
• Molar Refractivity: 42.1229 cm^3
• Polarizability: 16.300587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%