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

• ChemBase ID: 256809
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: N1C(=O)CC(Sc2c1cccc2)C
• Canonical SMILES: O=C1CC(C)Sc2c(N1)cccc2
• InChI: InChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
• InChIKey: CXASIAXPOQHFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00030760
• PubChem SID: 164312719
• PubChem CID: 2728636

CALCULATED PROPERTIES

• Acid pKa: 13.089585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9865341
• LogD (pH = 7.4): 1.9865333
• Log P: 1.9865341
• Molar Refractivity: 56.3374 cm^3
• Polarizability: 21.206774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%