2-(6-fluoro-1H-indol-3-yl)ethanethioamide

• ChemBase ID: 281876
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: c1(c2c([nH]c1)cc(cc2)F)CC(=S)N
• Canonical SMILES: NC(=S)Cc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C10H9FN2S/c11-7-1-2-8-6(3-10(12)14)5-13-9(8)4-7/h1-2,4-5,13H,3H2,(H2,12,14)
• InChIKey: UUQFKVVCBJJRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-indol-3-yl)ethanethioamide
• IUPAC Traditional name: 2-(6-fluoro-1H-indol-3-yl)ethanethioamide
• Synonyms: 2-(6-fluoro-1H-indol-3-yl)ethanethioamide

Database IDs

• MDL Number: MFCD15209752
• PubChem SID: 180667407
• PubChem CID: 47003532

CALCULATED PROPERTIES

• Acid pKa: 12.471544
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9353336
• LogD (pH = 7.4): 1.9353368
• Log P: 1.935385
• Molar Refractivity: 58.4816 cm^3
• Polarizability: 23.43871 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%