2,3,4,5-tetrahydro-1-benzothiepin-5-one

• ChemBase ID: 262904
• Molecular Formular: C10H10OS
• Molecular Mass: 178.2508
• Monoisotopic Mass: 178.04523594
• SMILES: c12C(=O)CCCSc1cccc2
• Canonical SMILES: O=C1CCCSc2c1cccc2
• InChI: InChI=1S/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
• InChIKey: WKSQUBWTMSEHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1-benzothiepin-5-one
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzothiepin-5-one
• Synonyms: 2,3,4,5-tetrahydro-1-benzothiepin-5-one

Database IDs

• MDL Number: MFCD00090357
• PubChem SID: 164318814
• PubChem CID: 345956

CALCULATED PROPERTIES

• Acid pKa: 16.084152
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2823355
• LogD (pH = 7.4): 2.2823355
• Log P: 2.2823355
• Molar Refractivity: 52.1642 cm^3
• Polarizability: 20.066935 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%