2-[(2,6-dichlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 41077
• Molecular Formular: C16H11Cl2NOS
• Molecular Mass: 336.23564
• Monoisotopic Mass: 334.99384034
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Sc1c(Cl)cccc1Cl
• Canonical SMILES: O=Cc1c(Sc2c(Cl)cccc2Cl)n(c2c1cccc2)C
• InChI: InChI=1S/C16H11Cl2NOS/c1-19-14-8-3-2-5-10(14)11(9-20)16(19)21-15-12(17)6-4-7-13(15)18/h2-9H,1H3
• InChIKey: IKLBAQSRPAYWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)sulfanyl]-1-methylindole-3-carbaldehyde
• Synonyms: 2-[(2,6-Dichlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01568345
• PubChem SID: 162045840
• PubChem CID: 2763798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.494316
• LogD (pH = 7.4): 5.494316
• Log P: 5.494316
• Molar Refractivity: 90.1722 cm^3
• Polarizability: 35.58716 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 186 - 190 °C; 186-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%