5-(propan-2-yl)thiophene-3-carboxylic acid

• ChemBase ID: 18546
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(cc(sc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1scc(c1)C(=O)O)C
• InChI: InChI=1S/C8H10O2S/c1-5(2)7-3-6(4-11-7)8(9)10/h3-5H,1-2H3,(H,9,10)
• InChIKey: SAYAWUFWZUZLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-isopropylthiophene-3-carboxylic acid
• Synonyms: 5-isopropylthiophene-3-carboxylic acid; 5-Isopropyl-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 123418-51-9
• MDL Number: MFCD03419855
• PubChem SID: 160981853
• PubChem CID: 3525080

CALCULATED PROPERTIES

• Acid pKa: 3.556747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85166234
• LogD (pH = 7.4): -0.56892973
• Log P: 2.7887192
• Molar Refractivity: 44.4719 cm^3
• Polarizability: 16.806116 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false