1-(thiophene-3-carbonyl)-1,4-diazepane

• ChemBase ID: 261546
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=O)(c1cscc1)N1CCCNCC1
• Canonical SMILES: O=C(c1ccsc1)N1CCNCCC1
• InChI: InChI=1S/C10H14N2OS/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2
• InChIKey: BGMZMGXAACFFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(thiophene-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(thiophen-3-ylcarbonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09050575
• PubChem SID: 164317456
• PubChem CID: 16778101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3031945
• LogD (pH = 7.4): -0.67030895
• Log P: 0.57571155
• Molar Refractivity: 57.6564 cm^3
• Polarizability: 21.84373 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%