9-[(butylsulfanyl)methyl]-9H-carbazole

• ChemBase ID: 111670
• Molecular Formular: C17H19NS
• Molecular Mass: 269.40446
• Monoisotopic Mass: 269.12382061
• SMILES: CCCCSCn1c2ccccc2c2c1cccc2
• Canonical SMILES: CCCCSCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H19NS/c1-2-3-12-19-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11H,2-3,12-13H2,1H3
• InChIKey: MNPBFCOIRULENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(butylsulfanyl)methyl]-9H-carbazole
• IUPAC Traditional name: 9-[(butylsulfanyl)methyl]carbazole
• Synonyms: 9-BUTYLTHIOMETHYLCARBAZOLE

Database IDs

• PubChem SID: 162106551
• PubChem CID: 44135787

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2320943
• LogD (pH = 7.4): 5.2320943
• Log P: 5.2320943
• Molar Refractivity: 84.3583 cm^3
• Polarizability: 35.553677 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220327

MP Biomedicals Rare Chemical collection