1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-one

• ChemBase ID: 244660
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: n1c(sc2c1CCCC2)C(=O)C
• Canonical SMILES: CC(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C9H11NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H2,1H3
• InChIKey: LGDFWZGIPTYALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
• Synonyms: 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD18343967
• PubChem SID: 164300570
• PubChem CID: 22887418

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.02583
• LogD (pH = 7.4): 2.0258403
• Log P: 2.0258405
• Molar Refractivity: 48.1429 cm^3
• Polarizability: 18.356783 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.054248
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%