2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 272291
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c12c(nc(s1)C)CCCC2=O
• Canonical SMILES: Cc1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C8H9NOS/c1-5-9-6-3-2-4-7(10)8(6)11-5/h2-4H2,1H3
• InChIKey: QFTUPSZZEJQOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-methyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Database IDs

• MDL Number: MFCD08753882
• PubChem SID: 164328201
• PubChem CID: 14913369

CALCULATED PROPERTIES

• Acid pKa: 14.92461
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0692672
• LogD (pH = 7.4): 1.0693367
• Log P: 1.0693376
• Molar Refractivity: 43.3361 cm^3
• Polarizability: 16.601254 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%