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

• ChemBase ID: 237456
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c12c(nc(s1)CC)CCCC2=O
• Canonical SMILES: CCc1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C9H11NOS/c1-2-8-10-6-4-3-5-7(11)9(6)12-8/h2-5H2,1H3
• InChIKey: PGYPJBVYLUZTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16671129
• PubChem SID: 164293366
• PubChem CID: 62079122

CALCULATED PROPERTIES

• Acid pKa: 14.90857
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7698182
• LogD (pH = 7.4): 1.7698727
• Log P: 1.7698734
• Molar Refractivity: 47.963 cm^3
• Polarizability: 18.432793 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%