Methyl 2-[methyl-oxo-lambda6-sulfanyl]oxirane-2-carboxylate
CAS No.：
Cat. No.: SC251029
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Product Name :Methyl 2-[methyl-oxo-lambda6-sulfanyl]oxirane-2-carboxylate
Cat. No.: :SC251029
Purity / Specification :—
CAS No. :708275-58-5
MDL No. :—
Molecular Formula :C9H11NO3S
LogP :4.10
Molecular Weight :213.25
TPSA :59.6
Category :API Impurities
HSN Code :—
SMILES Code :COC(=O)c1ccc(S(C)(=N)=O)cc1
Melting Point :—
InChI Key : :HLJCURWEBARIDO-UHFFFAOYSA-N
Boiling Point :No data available
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✓ 4.10
HBD ≤ 5✓ 2
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i66/100
Moderate — typical building block
Predicted LogP
i4.10log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 59.6Ų · 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.