4H,5H,6H,7H,8H-thieno[3,2-b]azepine

• ChemBase ID: 271999
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c12c(scc1)CCCCN2
• Canonical SMILES: C1CCc2c(NC1)ccs2
• InChI: InChI=1S/C8H11NS/c1-2-5-9-7-4-6-10-8(7)3-1/h4,6,9H,1-3,5H2
• InChIKey: BXQBADSCRTXJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-thieno[3,2-b]azepine
• IUPAC Traditional name: 4H,5H,6H,7H,8H-thieno[3,2-b]azepine
• Synonyms: 4H,5H,6H,7H,8H-thieno[3,2-b]azepine

Database IDs

• MDL Number: MFCD08236731
• PubChem SID: 164327909
• PubChem CID: 11804971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2879307
• LogD (pH = 7.4): 2.2879312
• Log P: 2.2879312
• Molar Refractivity: 45.8073 cm^3
• Polarizability: 16.650211 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%