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

• ChemBase ID: 268874
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c12NC(=O)CCCc1scc2
• Canonical SMILES: O=C1CCCc2c(N1)ccs2
• InChI: InChI=1S/C8H9NOS/c10-8-3-1-2-7-6(9-8)4-5-11-7/h4-5H,1-3H2,(H,9,10)
• InChIKey: JCPGPXIPUOJEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-thieno[3,2-b]azepin-5-one
• IUPAC Traditional name: 4H,6H,7H,8H-thieno[3,2-b]azepin-5-one
• Synonyms: 4H,5H,6H,7H,8H-thieno[3,2-b]azepin-5-one; 7,8-Dihydro-4H-thieno[3,2-b]azepin-5(6H)-one

Database IDs

• CAS Number: 4751-61-5
• MDL Number: MFCD00980799
• PubChem SID: 164324784
• PubChem CID: 870743

CALCULATED PROPERTIES

• Acid pKa: 12.876104
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8740689
• LogD (pH = 7.4): 1.8740675
• Log P: 1.8740689
• Molar Refractivity: 45.8308 cm^3
• Polarizability: 16.833693 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.535

Product Information

• Purity: 95%; 95+%