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CAS 4163-78-4 2,4,5-TRICHLOROTHIOANISOLE molecular structure lightbox
CAS RN: 4163-78-4

2,4,5-TRICHLOROTHIOANISOLE

  • Product code: SSC-150027
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ≥99%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4163-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥99% 0 Out of Stock Hong Kong Inquiry

4163-78-4 / 1,2,4-trichloro-5-methylsulfanylbenzene

Standard CAS: 4163-78-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4163-78-4
Multi CAS
Yes
Molecular Formula
C7H5CL3S
Molecular Weight
227.500000
Exact Mass
225.917754
InChI
InChI=1S/C7H5Cl3S/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
InChIKey
RWDHTEMSFGMSDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.25
TPSA
25.3000

LogP / Solubility

WLOGP
4.37
MLOGP
3.85
XLogP3
4.3
Consensus LogP
4.17
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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