2,3,4,5-tetrahydro-1λ4,5-benzothiazepin-1-one

• ChemBase ID: 284009
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: S1(=O)c2c(NCCC1)cccc2
• Canonical SMILES: O=S1CCCNc2c1cccc2
• InChI: InChI=1S/C9H11NOS/c11-12-7-3-6-10-8-4-1-2-5-9(8)12/h1-2,4-5,10H,3,6-7H2
• InChIKey: CBTQEZPNHUSSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1λ^4,5-benzothiazepin-1-one
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1λ^4,5-benzothiazepin-1-one
• Synonyms: 2,3,4,5-tetrahydro-1$l^{4},5-benzothiazepin-1-one

Database IDs

• MDL Number: MFCD20502047
• PubChem SID: 180669540
• PubChem CID: 18378658

CALCULATED PROPERTIES

• Acid pKa: 12.245243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22006252
• LogD (pH = 7.4): 0.2200567
• Log P: 0.2200626
• Molar Refractivity: 53.482 cm^3
• Polarizability: 19.858469 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%