1-[2-(methylsulfanyl)phenyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122792
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: n1(c2c(SC)cccc2)c(ccc1)C=O
• Canonical SMILES: CSc1ccccc1n1cccc1C=O
• InChI: InChI=1S/C12H11NOS/c1-15-12-7-3-2-6-11(12)13-8-4-5-10(13)9-14/h2-9H,1H3
• InChIKey: JLZROHIWZASULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)phenyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[2-(methylsulfanyl)phenyl]pyrrole-2-carbaldehyde
• Synonyms: 1-(2-(methylthio)phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162217145
• PubChem CID: 4297575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6568
• LogD (pH = 7.4): 2.6568
• Log P: 2.6568
• Molar Refractivity: 75.0308 cm^3
• Polarizability: 25.116146 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true