3-(thiophen-2-yl)pentanedioic acid

• ChemBase ID: 118346
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: c1(C(CC(=O)O)CC(=O)O)sccc1
• Canonical SMILES: OC(=O)CC(c1cccs1)CC(=O)O
• InChI: InChI=1S/C9H10O4S/c10-8(11)4-6(5-9(12)13)7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)(H,12,13)
• InChIKey: KWXLGJVYLAGBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)pentanedioic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)pentanedioic acid
• Synonyms: 3-(2-thienyl)pentanedioic acid

Database IDs

• MDL Number: MFCD11987092
• PubChem SID: 162089764
• PubChem CID: 21770061

CALCULATED PROPERTIES

• Acid pKa: 4.2281494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.553181
• LogD (pH = 7.4): -4.0754337
• Log P: 1.3797902
• Molar Refractivity: 49.7485 cm^3
• Polarizability: 19.370546 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.389

Product Information

• Purity: 95+%