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CAS 2546-45-4 4-(TRIFLUOROMETHOXY)PHENYL METHYL SULFIDE molecular structure lightbox
CAS RN: 2546-45-4

4-(TRIFLUOROMETHOXY)PHENYL METHYL SULFIDE

  • Product code: SSC-121410
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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: 1g
  • Available purity: ＞97%
  • 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 2546-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

2546-45-4 / 1-methylsulfanyl-4-(trifluoromethoxy)benzene

Standard CAS: 2546-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2546-45-4
Multi CAS
No
Molecular Formula
C8H7F3OS
Molecular Weight
208.200000
Exact Mass
208.016971
SMILES
CSC1=CC=C(C=C1)OC(F)(F)F
InChI
InChI=1S/C8H7F3OS/c1-13-7-4-2-6(3-5-7)12-8(9,10)11/h2-5H,1H3
InChIKey
WGEFOOYHACYBNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.91
TPSA
9.23

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
3.6
Consensus LogP
3.27
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

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

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