2-(thiophen-2-ylsulfanyl)acetic acid

• ChemBase ID: 255702
• Molecular Formular: C6H6O2S2
• Molecular Mass: 174.24064
• Monoisotopic Mass: 173.98092143
• SMILES: c1(sccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cccs1
• InChI: InChI=1S/C6H6O2S2/c7-5(8)4-10-6-2-1-3-9-6/h1-3H,4H2,(H,7,8)
• InChIKey: FGTPHFGZGZOZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (thiophen-2-ylsulfanyl)acetic acid
• Synonyms: (thien-2-ylthio)acetic acid

Database IDs

• MDL Number: MFCD01859892
• PubChem SID: 164311612
• PubChem CID: 252625

CALCULATED PROPERTIES

• Acid pKa: 4.1800146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37693244
• LogD (pH = 7.4): -1.3324047
• Log P: 1.7145503
• Molar Refractivity: 41.3148 cm^3
• Polarizability: 16.306095 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%