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

• ChemBase ID: 240250
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: c12C(=O)NCCSc1cccc2
• Canonical SMILES: O=C1NCCSc2c1cccc2
• InChI: InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: FSBGEQZKWJSKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00030761
• PubChem SID: 164296160
• PubChem CID: 5227098

CALCULATED PROPERTIES

• Acid pKa: 14.423093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2445688
• LogD (pH = 7.4): 1.244569
• Log P: 1.244569
• Molar Refractivity: 51.0262 cm^3
• Polarizability: 19.160233 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%