2-octyl-1,2-thiazol-3-one
CAS No.：
Cat. No.: SC23296
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Product Name :2-octyl-1,2-thiazol-3-one
Cat. No.: :SC23296
Purity / Specification :—
CAS No. :26530-20-1
MDL No. :MFCD00072473
Molecular Formula :C11H19NOS
LogP :3.50
Molecular Weight :213.34
TPSA :45.6
Category :Building Blocks
HSN Code :—
SMILES Code :CCCCCCCCn1sccc1=O
Melting Point :15 °C at 101.325 kPa
InChI Key : :JPMIIZHYYWMHDT-UHFFFAOYSA-N
Boiling Point :248 °F at 0.01 mmHg (NTP, 1992)
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 213.3 Da
LogP ≤ 5✓ 3.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i70/100
Good drug-like profile
Predicted LogP
i3.50log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 45.6Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.