9-ethyl-3-isothiocyanato-9H-carbazole

• ChemBase ID: 229082
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1(c2c(c3c1cccc3)cc(N=C=S)cc2)CC
• Canonical SMILES: S=C=Nc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C15H12N2S/c1-2-17-14-6-4-3-5-12(14)13-9-11(16-10-18)7-8-15(13)17/h3-9H,2H2,1H3
• InChIKey: ZDIOYNRRDHVBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-3-isothiocyanato-9H-carbazole
• IUPAC Traditional name: 9-ethyl-3-isothiocyanatocarbazole
• Synonyms: 9-Ethyl-3-isothiocyanato-9H-carbazole

Database IDs

• MDL Number: MFCD03478330
• PubChem SID: 164284992
• PubChem CID: 5018372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.693194
• LogD (pH = 7.4): 4.693195
• Log P: 4.693195
• Molar Refractivity: 80.1804 cm^3
• Polarizability: 32.553852 Å^3
• Polar Surface Area: 17.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 5.899

Product Information

• Purity: 95%