2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 279668
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C14H15NOS/c1-10-8-12(9-16)11(2)15(10)13-4-6-14(17-3)7-5-13/h4-9H,1-3H3
• InChIKey: OQDUCVCWGZAWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]pyrrole-3-carbaldehyde
• Synonyms: 2,5-dimethyl-1-[4-(methylthio)phenyl]-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 923743-09-3
• MDL Number: MFCD08444741
• PubChem SID: 164335578
• PubChem CID: 16228179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9216
• LogD (pH = 7.4): 2.9216
• Log P: 2.9216
• Molar Refractivity: 85.4527 cm^3
• Polarizability: 28.639704 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.473

Product Information

• Purity: 95%