1-(thiophen-2-ylmethyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 276387
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: n1(c(ccc1)C=O)Cc1sccc1
• Canonical SMILES: O=Cc1cccn1Cc1cccs1
• InChI: InChI=1S/C10H9NOS/c12-8-9-3-1-5-11(9)7-10-4-2-6-13-10/h1-6,8H,7H2
• InChIKey: DTVPJDHHPRORAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(thiophen-2-ylmethyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD12181365
• PubChem SID: 164332297
• PubChem CID: 11137952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.546664
• LogD (pH = 7.4): 2.546664
• Log P: 2.546664
• Molar Refractivity: 53.6775 cm^3
• Polarizability: 19.941309 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%