2-chloro-2-methylsulfanylcyclopropane-1-carbaldehyde
CAS No.：
Cat. No.: SC25866
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Product Name :2-chloro-2-methylsulfanylcyclopropane-1-carbaldehyde
Cat. No.: :SC25866
Purity / Specification :—
CAS No. :1289062-49-2
MDL No. :—
Molecular Formula :C7H6ClNOS
LogP :2.27
Molecular Weight :187.64
TPSA :30.0
Category :Building Blocks
HSN Code :—
SMILES Code :CSc1cc(Cl)ncc1C=O
Melting Point :—
InChI Key : :IDIVYAAQWQUOJC-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✓ 187.6 Da
LogP ≤ 5✓ 2.27
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i72/100
Good drug-like profile
Predicted LogP
i2.27log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 30.0Ų · 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.