2-(octylamino)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 231563
• Molecular Formular: C11H20N2OS
• Molecular Mass: 228.3543
• Monoisotopic Mass: 228.12963427
• SMILES: N1=C(SCC1=O)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC1=NC(=O)CS1
• InChI: InChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-8-12-11-13-10(14)9-15-11/h2-9H2,1H3,(H,12,13,14)
• InChIKey: DCWBBSPAQFGMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octylamino)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-(octylamino)-5H-1,3-thiazol-4-one
• Synonyms: 2-Octylamino-thiazol-4-one

Database IDs

• MDL Number: MFCD03973231
• PubChem SID: 164287473
• PubChem CID: 3865676

CALCULATED PROPERTIES

• Acid pKa: 5.2355356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2675211
• LogD (pH = 7.4): 0.631119
• Log P: 2.7197437
• Molar Refractivity: 64.571 cm^3
• Polarizability: 25.287151 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%