5-methyl-4-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 269667
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: c1([nH]c(=O)sc1C)C(C)C
• Canonical SMILES: CC(c1[nH]c(=O)sc1C)C
• InChI: InChI=1S/C7H11NOS/c1-4(2)6-5(3)10-7(9)8-6/h4H,1-3H3,(H,8,9)
• InChIKey: IMPWMVPCHXZAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-isopropyl-5-methyl-3H-1,3-thiazol-2-one
• Synonyms: 5-methyl-4-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD12807246
• PubChem SID: 164325577
• PubChem CID: 50986543

CALCULATED PROPERTIES

• Acid pKa: 10.987143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7343538
• LogD (pH = 7.4): 1.7342554
• Log P: 1.734355
• Molar Refractivity: 45.4719 cm^3
• Polarizability: 16.965342 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%