1,3,5-trichloro-2-isothiocyanatobenzene

CAS No.：

Cat. No.: SC23435

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Product Name :1,3,5-trichloro-2-isothiocyanatobenzene

Cat. No.: :SC23435

Purity / Specification :—

CAS No. :22134-07-2

MDL No. :MFCD0004105

Molecular Formula :C₇H₂Cl₃NS

LogP :5.20

Molecular Weight :238.51

TPSA :44.5

Category :Building Blocks

HSN Code :—

SMILES Code :S=C=Nc1c(Cl)cc(Cl)cc1Cl

Melting Point :—

InChI Key : :DSXVZIOQROMOEF-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✓ 238.5 Da

LogP ≤ 5✗ 5.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

61/100

Moderate — typical building block

Predicted LogP

5.20log units

Highly lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.5Å² · 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.