2-(7-oxoazepan-2-yl)ethanethioamide

• ChemBase ID: 276370
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: N1C(=O)CCCCC1CC(=S)N
• Canonical SMILES: O=C1CCCCC(N1)CC(=S)N
• InChI: InChI=1S/C8H14N2OS/c9-7(12)5-6-3-1-2-4-8(11)10-6/h6H,1-5H2,(H2,9,12)(H,10,11)
• InChIKey: HUPGGKSQIAMAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-oxoazepan-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(7-oxoazepan-2-yl)ethanethioamide
• Synonyms: 2-(7-oxoazepan-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD19382167
• PubChem SID: 164332280
• PubChem CID: 54594160

CALCULATED PROPERTIES

• Acid pKa: 12.757611
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.1671888
• LogD (pH = 7.4): 0.16719101
• Log P: 0.16721812
• Molar Refractivity: 51.7272 cm^3
• Polarizability: 20.511383 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%