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CAS 157522-54-8 (2-bromoethyl)(trityl)sulfane molecular structure lightbox
CAS RN: 157522-54-8

(2-bromoethyl)(trityl)sulfane

  • Product code: SSC-066442
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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: ≥95%
  • 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 157522-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

157522-54-8 / [2-bromoethylsulfanyl(diphenyl)methyl]benzene

Standard CAS: 157522-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157522-54-8
Multi CAS
No
Molecular Formula
C21H19BrS
Molecular Weight
383.300000
Exact Mass
382.039080
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCBr
InChI
InChI=1S/C21H19BrS/c22-16-17-23-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKey
LTIKGYXXFFGAEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
105.46
TPSA
25.3000

LogP / Solubility

WLOGP
6.11
MLOGP
5.4
XLogP3
6.3
Consensus LogP
5.94
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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