2-aminobenzenethiol
CAS No.：
Cat. No.: SC23366
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Product Name :2-aminobenzenethiol
Cat. No.: :SC23366
Purity / Specification :—
CAS No. :137-07-5
MDL No. :MFCD00007702
Molecular Formula :C6H7NS
LogP :1.40
Molecular Weight :125.19
TPSA :27.0
Category :Building Blocks
HSN Code :—
SMILES Code :Nc1ccccc1S
Melting Point :—
InChI Key : :VRVRGVPWCUEOGV-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✓ 125.2 Da
LogP ≤ 5✓ 1.40
HBD ≤ 5✓ 2
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i56/100
Moderate — typical building block
Predicted LogP
i1.40log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 27.0Ų · 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.