2-(thiophen-3-ylmethyl)propanedioic acid

• ChemBase ID: 248828
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: C(C(=O)O)(C(=O)O)Cc1cscc1
• Canonical SMILES: OC(=O)C(C(=O)O)Cc1cscc1
• InChI: InChI=1S/C8H8O4S/c9-7(10)6(8(11)12)3-5-1-2-13-4-5/h1-2,4,6H,3H2,(H,9,10)(H,11,12)
• InChIKey: LQVUCMGPQDQSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-ylmethyl)propanedioic acid
• IUPAC Traditional name: 2-(thiophen-3-ylmethyl)propanedioic acid
• Synonyms: 2-(thiophen-3-ylmethyl)propanedioic acid

Database IDs

• MDL Number: MFCD03003280
• PubChem SID: 164304738
• PubChem CID: 268926

CALCULATED PROPERTIES

• Acid pKa: 2.469681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3493024
• LogD (pH = 7.4): -2.3611555
• Log P: 1.5706836
• Molar Refractivity: 45.3641 cm^3
• Polarizability: 17.558195 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.661

Product Information

• Purity: 95%