1-[(2-oxoazepan-1-yl)disulfanyl]azepan-2-one

• ChemBase ID: 85180
• Molecular Formular: C12H20N2O2S2
• Molecular Mass: 288.4294
• Monoisotopic Mass: 288.09661989
• SMILES: N1(SSN2C(=O)CCCCC2)C(=O)CCCCC1
• Canonical SMILES: O=C1CCCCCN1SSN1CCCCCC1=O
• InChI: InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2
• InChIKey: LGBYJXBCVZKJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-oxoazepan-1-yl)disulfanyl]azepan-2-one
• IUPAC Traditional name: 1-[(2-oxoazepan-1-yl)disulfanyl]azepan-2-one
• Synonyms: 1-[(2-oxoazepan-1-yl)dithio]azepan-2-one

Database IDs

• MDL Number: MFCD00445402
• PubChem SID: 162072296
• PubChem CID: 90282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.248692
• LogD (pH = 7.4): 2.248692
• Log P: 2.248692
• Molar Refractivity: 72.8314 cm^3
• Polarizability: 29.986513 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true