N-(1H-indol-3-ylmethyl)-3-(methylsulfanyl)aniline

• ChemBase ID: 59981
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: c1(c[nH]c2c1cccc2)CNc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N2S/c1-19-14-6-4-5-13(9-14)17-10-12-11-18-16-8-3-2-7-15(12)16/h2-9,11,17-18H,10H2,1H3
• InChIKey: XJGSZPJFIQIRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-3-ylmethyl)-3-(methylsulfanyl)aniline
• IUPAC Traditional name: N-(1H-indol-3-ylmethyl)-3-(methylsulfanyl)aniline
• Synonyms: N-(1H-Indol-3-ylmethyl)-3-(methylthio)aniline; N-((1H-indol-3-yl)methyl)-3-(methylthio)aniline

Database IDs

• MDL Number: MFCD11108895
• PubChem SID: 162064744
• PubChem CID: 28284405

CALCULATED PROPERTIES

• Acid pKa: 15.971643
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8928378
• LogD (pH = 7.4): 3.8974175
• Log P: 3.8974762
• Molar Refractivity: 84.7098 cm^3
• Polarizability: 33.096306 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false